2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine

C13H16ClN3 — CID 116818139

IUPAC2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1ccn(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C13H16ClN3/c1-10-3-4-12(9-13(10)14)17-8-6-11(16-17)5-7-15-2/h3-4,6,8-9,15H,5,7H2,1-2H3
InChIKeySJVMVAHTYLPEML-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.60
Rot. Bonds4

About 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine

2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine (PubChem CID 116818139) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine
PubChem CID116818139
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1ccn(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C13H16ClN3/c1-10-3-4-12(9-13(10)14)17-8-6-11(16-17)5-7-15-2/h3-4,6,8-9,15H,5,7H2,1-2H3
InChIKeySJVMVAHTYLPEML-UHFFFAOYSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chlorophenyl)pyrazol-3-yl]-N-methylethanamine
CID 116818134
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79220516
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 18802040
1-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]propyl]piperidine
CID 162119357
3-[1-(3,4-dimethylphenyl)pyrazol-3-yl]propanoic acid
CID 116818163
1-(3-chloro-4-methylphenyl)triazole
CID 144674616
[1-(3-chloro-4-methylphenyl)imidazol-4-yl]methanamine
CID 82472948
1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine
CID 112734721
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile
CID 116818289
1-(3-chloro-4-methylphenyl)-4-formamidopyrazole-3-carboxamide
CID 143035594
N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 82866046

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine (CID 116818139) is 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine is CNCCc1ccn(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
The InChIKey is SJVMVAHTYLPEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-3-4-12(9-13(10)14)17-8-6-11(16-17)5-7-15-2/h3-4,6,8-9,15H,5,7H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 116818139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).