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CAS 10199-51-6 ETHYL 1-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 10199-51-6

ETHYL 1-METHYL-5-PHENYL-1H-PYRAZOLE-3-CARBOXYLATE

  • Product code: SSC-003143
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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, 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 10199-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

10199-51-6 / ethyl 1-methyl-5-phenylpyrazole-3-carboxylate

ethyl 1-methyl-5-phenylpyrazole-3-carboxylate | Ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate | MFCD08060533

Standard CAS: 10199-51-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10199-51-6
Multi CAS
Yes
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
CCOC(=O)C1=NN(C(=C1)C2=CC=CC=C2)C
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9-12(15(2)14-11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey
KQECZAANWUVBES-UHFFFAOYSA-N
Synonyms
ethyl 1-methyl-5-phenylpyrazole-3-carboxylate Ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate MFCD08060533 1H-Pyrazole-3-carboxylic acid, 1-methyl-5-phenyl-, ethyl ester 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.6
TPSA
44.12

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

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

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