2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline

C17H16ClN3 — CID 62887085

IUPAC2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
SMILESCc1ccc(NCc2ccn(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C17H16ClN3/c1-13-7-8-17(16(18)11-13)19-12-14-9-10-21(20-14)15-5-3-2-4-6-15/h2-11,19H,12H2,1H3
InChIKeyFJOMGKKQGAXCJH-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.45
Rot. Bonds4

About 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline

2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline (PubChem CID 62887085) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
PubChem CID62887085
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
SMILESCc1ccc(NCc2ccn(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C17H16ClN3/c1-13-7-8-17(16(18)11-13)19-12-14-9-10-21(20-14)15-5-3-2-4-6-15/h2-11,19H,12H2,1H3
InChIKeyFJOMGKKQGAXCJH-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

3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol
CID 83089922
2-chloro-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64801604
3-bromo-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 107630219
4-chloro-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62884987
6-methyl-N-[(1-phenylpyrazol-3-yl)methyl]quinazolin-4-amine
CID 133277823
6-chloro-N-[(1-phenylpyrazol-3-yl)methyl]pyridin-2-amine
CID 83093214
3-methoxy-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62886369
5-chloro-6-[(1-phenylpyrazol-3-yl)methylamino]pyridine-3-carboxamide
CID 133277831
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
N-[(2,5-dimethylphenyl)methyl]-1-phenylpyrazol-3-amine
CID 55923444
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline (CID 62887085) is 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline is Cc1ccc(NCc2ccn(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
The InChIKey is FJOMGKKQGAXCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-13-7-8-17(16(18)11-13)19-12-14-9-10-21(20-14)15-5-3-2-4-6-15/h2-11,19H,12H2,1H3.
What are the key properties of 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline?
2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline 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 2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 62887085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).