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CAS 17900-68-4 2,4-dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one molecular structure lightbox
CAS RN: 17900-68-4

2,4-dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17900-68-4
  • Purity/Analytical Methods: >99.0%
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17900-68-4 / 4,5-dimethyl-2-phenyl-4H-pyrazol-3-one

Standard CAS: 17900-68-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17900-68-4
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
SMILES
CC1C(=NN(C1=O)C2=CC=CC=C2)C
InChI
InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
BQCMHLUBBYCYFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.2
TPSA
32.67

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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