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CAS 1008-79-3 1-Phenyl-1H-pyrazol-3(2H)-one molecular structure lightbox
CAS RN: 1008-79-3

1-Phenyl-1H-pyrazol-3(2H)-one

  • Product code: SSC-001527
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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 1008-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1008-79-3 / 3-phenyl-4H-imidazol-5-one

4-Pyrazolin-3-one, 1-phenyl- | 1-Fenyl-3-pyrazolon [Czech] | 1-Phenyl-4-pyrazolin-3-one

Standard CAS: 1008-79-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1008-79-3
Multi CAS
Yes
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
SMILES
C1C(=O)N=CN1C2=CC=CC=C2
InChI
InChI=1S/C9H8N2O/c12-9-6-11(7-10-9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
KIWUSLOGPWBUND-UHFFFAOYSA-N
Synonyms
4-Pyrazolin-3-one, 1-phenyl- 1-Fenyl-3-pyrazolon [Czech] 1-Phenyl-4-pyrazolin-3-one 1-Fenyl-3-pyrazolon 1-Fenyl-4-pyrazolin-3-on [Czech]

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.29
TPSA
32.67

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-2.94

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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