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CAS 199125-21-8 5-Cyclopropyl-2-methyl-1H-pyrazol-3-one molecular structure lightbox
CAS RN: 199125-21-8

5-Cyclopropyl-2-methyl-1H-pyrazol-3-one

  • Product code: SSC-093772
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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 199125-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

199125-21-8 / 5-cyclopropyl-2-methyl-1H-pyrazol-3-one

Standard CAS: 199125-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199125-21-8
Multi CAS
No
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
SMILES
CN1C(=O)C=C(N1)C2CC2
InChI
InChI=1S/C7H10N2O/c1-9-7(10)4-6(8-9)5-2-3-5/h4-5,8H,2-3H2,1H3
InChIKey
DFMGFFMFDKIPBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.01
TPSA
37.79

LogP / Solubility

WLOGP
0.59
MLOGP
0.51
XLogP3
0.5
Consensus LogP
0.53
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
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)
-3.14

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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