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CAS 29211-67-4 3-isopropyl-1H-pyrazol-5(4H)-one(WXC08193) molecular structure lightbox
CAS RN: 29211-67-4

3-isopropyl-1H-pyrazol-5(4H)-one(WXC08193)

  • Product code: SSC-131658
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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 29211-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

29211-67-4 / 5-propan-2-yl-1,2-dihydropyrazol-3-one

Standard CAS: 29211-67-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29211-67-4
Multi CAS
Yes
Molecular Formula
C6H10N2O
Molecular Weight
126.160000
Exact Mass
126.079313
InChI
InChI=1S/C6H10N2O/c1-4(2)5-3-6(9)8-7-5/h3-4H,1-2H3,(H2,7,8,9)
InChIKey
YXJMHLUZYAZADZ-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
1
H-bond donors
2
Molar refractivity
35.5
TPSA
48.65

LogP / Solubility

WLOGP
0.83
MLOGP
0.72
XLogP3
0.9
Consensus LogP
0.82
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-2.9

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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