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CAS 1170943-03-9 3-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]propanoic acid molecular structure lightbox
CAS RN: 1170943-03-9

3-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]propanoic acid

  • Product code: SSC-016927
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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: 0.25g
  • 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 1170943-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shanghai Inquiry

1170943-03-9 / 3-(4-methoxycarbonylpyrazol-1-yl)propanoic acid

3-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]propanoic acid | 3-(4-(Methoxycarbonyl)-1H-pyrazol-1-yl)propanoic acid | MFCD09701618

Standard CAS: 1170943-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1170943-03-9
Multi CAS
No
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
SMILES
COC(=O)C1=CN(N=C1)CCC(=O)O
InChI
InChI=1S/C8H10N2O4/c1-14-8(13)6-4-9-10(5-6)3-2-7(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKey
SENZCXFSSJRDPT-UHFFFAOYSA-N
Synonyms
3-[4-(methoxycarbonyl)-1H-pyrazol-1-yl]propanoic acid 3-(4-(Methoxycarbonyl)-1H-pyrazol-1-yl)propanoic acid MFCD09701618 3-[4-(methoxycarbonyl)pyrazolyl]propanoic acid 3-(4-methoxycarbonylpyrazol-1-yl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.82
TPSA
81.42

LogP / Solubility

WLOGP
0.14
MLOGP
0.13
XLogP3
-0.5
Consensus LogP
-0.08
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

Drug-likeness / Medicinal Chemistry

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

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