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CAS 19867-62-0 5-AMINO-1-BENZYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 19867-62-0

5-AMINO-1-BENZYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-093603
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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: ＞97%
  • 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 19867-62-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

19867-62-0 / ethyl 5-amino-1-benzylpyrazole-4-carboxylate

Standard CAS: 19867-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19867-62-0
Multi CAS
No
Molecular Formula
C13H15N3O2
Molecular Weight
245.280000
Exact Mass
245.116427
SMILES
CCOC(=O)C1=C(N(N=C1)CC2=CC=CC=C2)N
InChI
InChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
InChIKey
SDKPSMKNXBQGQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.14
TPSA
70.14

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
2.3
Consensus LogP
1.83
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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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