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

C18H16N4O — CID 849370

IUPAC5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C18H16N4O/c1-13-17(12-19)18(20-14-8-10-16(23-2)11-9-14)22(21-13)15-6-4-3-5-7-15/h3-11,20H,1-2H3
InChIKeyQHDDXIQTYGMMHB-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.80
Rot. Bonds4

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

5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 849370) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID849370
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(Nc2c(C#N)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C18H16N4O/c1-13-17(12-19)18(20-14-8-10-16(23-2)11-9-14)22(21-13)15-6-4-3-5-7-15/h3-11,20H,1-2H3
InChIKeyQHDDXIQTYGMMHB-UHFFFAOYSA-N
XLogP3.80
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 849370) is 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile is COc1ccc(Nc2c(C#N)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is QHDDXIQTYGMMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-13-17(12-19)18(20-14-8-10-16(23-2)11-9-14)22(21-13)15-6-4-3-5-7-15/h3-11,20H,1-2H3.
What are the key properties of 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyanilino)-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 849370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).