2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline

C17H16ClN3 — CID 66251279

IUPAC2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1cccc(Cl)c1NCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H16ClN3/c1-12-6-5-9-15(18)16(12)19-10-14-11-20-21-17(14)13-7-3-2-4-8-13/h2-9,11,19H,10H2,1H3,(H,20,21)
InChIKeyHZEQDNFMCIRFOY-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.65
Rot. Bonds4

About 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline

2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 66251279) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID66251279
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1cccc(Cl)c1NCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H16ClN3/c1-12-6-5-9-15(18)16(12)19-10-14-11-20-21-17(14)13-7-3-2-4-8-13/h2-9,11,19H,10H2,1H3,(H,20,21)
InChIKeyHZEQDNFMCIRFOY-UHFFFAOYSA-N
XLogP4.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60662974
5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
CID 60780882
1-(3-methyl-4-pyridinyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 114699278
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-methylaniline
CID 83089565
1-(6-methyl-2-pyridinyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60960570
3-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]cyclobutan-1-amine
CID 115671480
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
CID 60662763
2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 66252468
4-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]cyclohexan-1-amine
CID 47114367
1-(2-methylpyrimidin-4-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60961241
N,N'-bis(2-chloro-6-methylphenyl)methanediamine
CID 22450713

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline (CID 66251279) is 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline is Cc1cccc(Cl)c1NCc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is HZEQDNFMCIRFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-12-6-5-9-15(18)16(12)19-10-14-11-20-21-17(14)13-7-3-2-4-8-13/h2-9,11,19H,10H2,1H3,(H,20,21).
What are the key properties of 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 297.79 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 66251279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).