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

C13H16ClN3O — CID 113363130

IUPAC4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(C)C)c(N)c2=O)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-7(2)12-11(15)13(18)17(16-12)9-5-4-8(3)10(14)6-9/h4-7,16H,15H2,1-3H3
InChIKeySELKPCNESULDKD-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.83
Rot. Bonds2

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

4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 113363130) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID113363130
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(C)C)c(N)c2=O)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-7(2)12-11(15)13(18)17(16-12)9-5-4-8(3)10(14)6-9/h4-7,16H,15H2,1-3H3
InChIKeySELKPCNESULDKD-UHFFFAOYSA-N
XLogP2.83
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
CID 103994911
4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 103995029
4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
CID 103994908
2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione
CID 63487874
4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363203
5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
CID 66022915
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazol-4-amine
CID 66424137
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one
CID 61272328
2-(3-chloro-4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
CID 23125339
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one (CID 113363130) is 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C(C)C)c(N)c2=O)cc1Cl.
What is the InChIKey of 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is SELKPCNESULDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-7(2)12-11(15)13(18)17(16-12)9-5-4-8(3)10(14)6-9/h4-7,16H,15H2,1-3H3.
What are the key properties of 4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 265.74 g/mol, XLogP of 2.83, 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-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 113363130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).