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CAS 221323-54-2 1H-Pyrazole-3-carboxylic acid, 5-formyl-1-methyl-, ethyl ester molecular structure lightbox
CAS RN: 221323-54-2

1H-Pyrazole-3-carboxylic acid, 5-formyl-1-methyl-, ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250603 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-106502
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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: 0.25g
  • 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 221323-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

221323-54-2 / ethyl 5-formyl-1-methylpyrazole-3-carboxylate

Standard CAS: 221323-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221323-54-2
Multi CAS
No
Molecular Formula
C8H10N2O3
Molecular Weight
182.180000
Exact Mass
182.069142
SMILES
CCOC(=O)C1=NN(C(=C1)C=O)C
InChI
InChI=1S/C8H10N2O3/c1-3-13-8(12)7-4-6(5-11)10(2)9-7/h4-5H,3H2,1-2H3
InChIKey
HXXLCBOXHRPRMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
44.55
TPSA
61.19

LogP / Solubility

WLOGP
0.41
MLOGP
0.36
XLogP3
0.6
Consensus LogP
0.46
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.54

Drug-likeness / Medicinal Chemistry

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

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