5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline

C17H16ClN3 — CID 51890254

IUPAC5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
SMILESCc1cccc(CNc2cc(Cl)ccc2-n2cccn2)c1
InChIInChI=1S/C17H16ClN3/c1-13-4-2-5-14(10-13)12-19-16-11-15(18)6-7-17(16)21-9-3-8-20-21/h2-11,19H,12H2,1H3
InChIKeyKABUDDUTCQXCQC-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.45
Rot. Bonds4

About 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline

5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline (PubChem CID 51890254) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline.

Molecular Properties

Compound Name5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
PubChem CID51890254
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
SMILESCc1cccc(CNc2cc(Cl)ccc2-n2cccn2)c1
InChIInChI=1S/C17H16ClN3/c1-13-4-2-5-14(10-13)12-19-16-11-15(18)6-7-17(16)21-9-3-8-20-21/h2-11,19H,12H2,1H3
InChIKeyKABUDDUTCQXCQC-UHFFFAOYSA-N
XLogP4.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705696
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyrazol-1-ylaniline
CID 60942798
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 113315630
N-[(4-fluoro-3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 62122481
N-[(3-methylphenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43768777
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
N-[(3,4-dichlorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705684
N-[(3,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43784031
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
2-chloro-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 43689842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline?
The IUPAC name of 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline (CID 51890254) is 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline.
What is the SMILES notation for 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline?
The canonical SMILES for 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline is Cc1cccc(CNc2cc(Cl)ccc2-n2cccn2)c1.
What is the InChIKey of 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline?
The InChIKey is KABUDDUTCQXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-13-4-2-5-14(10-13)12-19-16-11-15(18)6-7-17(16)21-9-3-8-20-21/h2-11,19H,12H2,1H3.
What are the key properties of 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline?
5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline has a molecular weight of 297.79 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline is sourced from PubChem (CID 51890254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).