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CAS 100852-80-0 1-METHYL-1 H-PYRAZOLE-3,5-DICARBOXYLIC ACID DIETHYL ESTER molecular structure lightbox
CAS RN: 100852-80-0

1-METHYL-1 H-PYRAZOLE-3,5-DICARBOXYLIC ACID DIETHYL ESTER

  • Product code: SSC-001585
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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: 5g
  • 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 100852-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

100852-80-0 / diethyl 1-methylpyrazole-3,5-dicarboxylate

Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate | DTXSID70333711 | RefChem:337740

Standard CAS: 100852-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100852-80-0
Multi CAS
No
Molecular Formula
C10H14N2O4
Molecular Weight
226.230000
Exact Mass
226.095357
SMILES
CCOC(=O)C1=CC(=NN1C)C(=O)OCC
InChI
InChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-8(12(3)11-7)10(14)16-5-2/h6H,4-5H2,1-3H3
InChIKey
WPKJUUKSWNCKPZ-UHFFFAOYSA-N
Synonyms
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate DTXSID70333711 RefChem:337740 DTXCID80284801 diethyl 1-methylpyrazole-3,5-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
55.12
TPSA
70.42

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
1.3
Consensus LogP
0.92
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-3.55

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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