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CAS 1036239-60-7 1H-pyrazole-5-carboxylic acid, 3-(2,4-dichlorophenyl)-, et molecular structure lightbox
CAS RN: 1036239-60-7

1H-pyrazole-5-carboxylic acid, 3-(2,4-dichlorophenyl)-, et

  • Product code: SSC-005185
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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 1036239-60-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1036239-60-7 / ethyl 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate

Ethyl 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate | DTXSID40345240 | RefChem:343112

Standard CAS: 1036239-60-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1036239-60-7
Multi CAS
Yes
Molecular Formula
C12H10Cl2N2O2
Molecular Weight
285.120000
Exact Mass
284.011933
SMILES
CCOC(=O)C1=CC(=NN1)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)11-6-10(15-16-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3,(H,15,16)
InChIKey
RGHKCERLJWBJSF-UHFFFAOYSA-N
Synonyms
Ethyl 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate DTXSID40345240 RefChem:343112 DTXCID90296314 MFCD09749418

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70
TPSA
54.98

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.7
Consensus LogP
3.47
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly 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)
-1.93

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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