4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one

C16H14ClN3O — CID 103994908

IUPAC4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(-c3ccccc3)c(N)c2=O)cc1Cl
InChIInChI=1S/C16H14ClN3O/c1-10-7-8-12(9-13(10)17)20-16(21)14(18)15(19-20)11-5-3-2-4-6-11/h2-9,19H,18H2,1H3
InChIKeyCXLRBSVHXHWHEX-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.38
Rot. Bonds2

About 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one

4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 103994908) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID103994908
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(-c3ccccc3)c(N)c2=O)cc1Cl
InChIInChI=1S/C16H14ClN3O/c1-10-7-8-12(9-13(10)17)20-16(21)14(18)15(19-20)11-5-3-2-4-6-11/h2-9,19H,18H2,1H3
InChIKeyCXLRBSVHXHWHEX-UHFFFAOYSA-N
XLogP3.38
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4Z)-5-methyl-4-[2-(4-methylphenyl)hydrazinylidene]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 626055
2-(3-chlorophenyl)-4-(4-chlorophenyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 1486555
5-[(N-benzyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601249
2-Benzyl-5-(((3,5-dichlorophenyl)(methyl)amino)methyl)-1H-pyrazol-3(2H)-one
CID 71601388
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 2741097
(2E)-N-(3-chloro-4-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 726022
2-(3-chlorophenyl)-5-methyl-4-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2766656
(4Z)-4-[(4-chlorophenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one
CID 748661
4-[(3-Chloro-phenyl)-hydrazono]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 748662
1-(3-chloro-2-methylphenyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 22430391
1-(3-Chloro-4-methyl-phenyl)-4-isopropylidene-pyrazolidine-3,5-dione
CID 621951
(4Z)-1-(3-chlorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 1780360

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one (CID 103994908) is 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(-c3ccccc3)c(N)c2=O)cc1Cl.
What is the InChIKey of 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is CXLRBSVHXHWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10-7-8-12(9-13(10)17)20-16(21)14(18)15(19-20)11-5-3-2-4-6-11/h2-9,19H,18H2,1H3.
What are the key properties of 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one?
4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 299.76 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 103994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).