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CAS 21074-39-5 1-isopropyl-1H-pyrazol-3-ol molecular structure lightbox
CAS RN: 21074-39-5

1-isopropyl-1H-pyrazol-3-ol

  • Product code: SSC-100443
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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: ＞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 21074-39-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

21074-39-5 / 2-propan-2-yl-1H-pyrazol-5-one

Standard CAS: 21074-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21074-39-5
Multi CAS
No
Molecular Formula
C6H10N2O
Molecular Weight
126.160000
Exact Mass
126.079313
SMILES
CC(C)N1C=CC(=O)N1
InChI
InChI=1S/C6H10N2O/c1-5(2)8-4-3-6(9)7-8/h3-5H,1-2H3,(H,7,9)
InChIKey
MWKDYFHECTXSQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.44
TPSA
37.79

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-2.95

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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