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CAS 167408-64-2 methyl 3-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylate molecular structure lightbox
CAS RN: 167408-64-2

methyl 3-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylate

  • Product code: SSC-073025
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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 167408-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

167408-64-2 / methyl 3-cyclopropyl-1-methylpyrazole-5-carboxylate

Standard CAS: 167408-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167408-64-2
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
CN1C(=CC(=N1)C2CC2)C(=O)OC
InChI
InChI=1S/C9H12N2O2/c1-11-8(9(12)13-2)5-7(10-11)6-3-4-6/h5-6H,3-4H2,1-2H3
InChIKey
LBWVZCAGCATZMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.52
TPSA
44.12

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
1
Consensus LogP
1.01
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

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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