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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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).