5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C19H18N4O — CID 2104000

IUPAC5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(NCc2c(C#N)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O/c1-14-18(12-20)19(23(22-14)16-6-4-3-5-7-16)13-21-15-8-10-17(24-2)11-9-15/h3-11,21H,13H2,1-2H3
InChIKeyRNHQMKJGWSEEQO-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.67
Rot. Bonds5

About 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 2104000) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID2104000
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(NCc2c(C#N)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O/c1-14-18(12-20)19(23(22-14)16-6-4-3-5-7-16)13-21-15-8-10-17(24-2)11-9-15/h3-11,21H,13H2,1-2H3
InChIKeyRNHQMKJGWSEEQO-UHFFFAOYSA-N
XLogP3.67
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-(2-methoxyphenyl)-1-piperazinamine
CID 5727548
(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 40780411
4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenylamine
CID 44291754
(R)-N-((R)-1-(5-methoxy-1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)-1-phenylethanamine
CID 44542630
1-(4-Methoxyphenyl)-4-((5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)piperazine
CID 49862197
4-[1-(4-Methoxyphenyl)-5-methyltriazol-4-yl]aniline
CID 118737673
N-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 16255495
4-{3,4-Dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}-N-(4-methoxyphenyl)butanamide
CID 20919773
4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
CID 26743389
1-((3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 49862152
1-((1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)methyl)-4-(4-methoxyphenyl)piperazine
CID 49862153
N-[[1-(4-methoxyphenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72547538

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 2104000) is 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is COc1ccc(NCc2c(C#N)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is RNHQMKJGWSEEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-14-18(12-20)19(23(22-14)16-6-4-3-5-7-16)13-21-15-8-10-17(24-2)11-9-15/h3-11,21H,13H2,1-2H3.
What are the key properties of 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 2104000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).