1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine

C12H14ClN3 — CID 580838

IUPAC1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1N
InChIInChI=1S/C12H14ClN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3
InChIKeyUIVQOUVTCNRONU-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.78
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine

1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine (PubChem CID 580838) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
PubChem CID580838
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1N
InChIInChI=1S/C12H14ClN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3
InChIKeyUIVQOUVTCNRONU-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine (CID 580838) is 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine?
The InChIKey is UIVQOUVTCNRONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine?
1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine has a molecular weight of 235.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine is sourced from PubChem (CID 580838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).