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CAS 1019403-26-9 4-Iodo-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 1019403-26-9

4-Iodo-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester

  • Product code: SSC-003066
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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 1019403-26-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1019403-26-9 / ethyl 4-iodo-5-methyl-1H-pyrazole-3-carboxylate

ethyl 4-iodo-5-methyl-1H-pyrazole-3-carboxylate | Ethyl 4-iodo-3-methyl-1H-pyrazole-5-carboxylate | MFCD22192683

Standard CAS: 1019403-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1019403-26-9
Multi CAS
No
Molecular Formula
C7H9IN2O2
Molecular Weight
280.060000
Exact Mass
279.970880
SMILES
CCOC(=O)C1=NNC(=C1I)C
InChI
InChI=1S/C7H9IN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)
InChIKey
LXFPQKKHIGHBEX-UHFFFAOYSA-N
Synonyms
ethyl 4-iodo-5-methyl-1H-pyrazole-3-carboxylate Ethyl 4-iodo-3-methyl-1H-pyrazole-5-carboxylate MFCD22192683 SCHEMBL16100461 LXFPQKKHIGHBEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52
TPSA
54.98

LogP / Solubility

WLOGP
1.5
MLOGP
1.33
XLogP3
1.8
Consensus LogP
1.54
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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