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CAS 1001518-85-9 3-(4-BROMO-5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 1001518-85-9

3-(4-BROMO-5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID

  • Product code: SSC-000553
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1001518-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1001518-85-9 / 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid | 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic Acid | MFCD03419695

Standard CAS: 1001518-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001518-85-9
Multi CAS
No
Molecular Formula
C8H8BrF3N2O2
Molecular Weight
301.060000
Exact Mass
299.972120
SMILES
CC1=C(C(=NN1CCC(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C8H8BrF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)
InChIKey
WAWUNNWVIAVOHP-UHFFFAOYSA-N
Synonyms
3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic Acid MFCD03419695 3-(4-BROMO-5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-PROPIONIC ACID 3-(4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.92
TPSA
55.12

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
1.7
Consensus LogP
2.11
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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