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CAS 1159596-87-8 methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate molecular structure lightbox
CAS RN: 1159596-87-8

methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate

  • Product code: SSC-015802
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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 1159596-87-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1159596-87-8 / methyl 3-naphthalen-1-yl-1H-pyrazole-5-carboxylate

methyl 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylate | methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate | MFCD06245484

Standard CAS: 1159596-87-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159596-87-8
Multi CAS
Yes
Molecular Formula
C15H12N2O2
Molecular Weight
252.270000
Exact Mass
252.089878
SMILES
COC(=O)C1=CC(=NN1)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C15H12N2O2/c1-19-15(18)14-9-13(16-17-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,16,17)
InChIKey
XRFYDQJKMQDIDD-UHFFFAOYSA-N
Synonyms
methyl 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylate methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate MFCD06245484 5-Naphthalen-1-yl-1H-pyrazole-3-carboxylic acid methyl ester methyl 3-naphthalen-1-yl-1H-pyrazole-5-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.87
TPSA
54.98

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.3
Consensus LogP
2.99
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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