3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile

C18H17N5O — CID 118956532

IUPAC3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(Cn2nc(N)c(C#N)c2Nc2ccccc2)cc1
InChIInChI=1S/C18H17N5O/c1-24-15-9-7-13(8-10-15)12-23-18(16(11-19)17(20)22-23)21-14-5-3-2-4-6-14/h2-10,21H,12H2,1H3,(H2,20,22)
InChIKeyZHULFIDIOAHLAG-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.14
Rot. Bonds5

About 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile

3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 118956532) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
PubChem CID118956532
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
SMILESCOc1ccc(Cn2nc(N)c(C#N)c2Nc2ccccc2)cc1
InChIInChI=1S/C18H17N5O/c1-24-15-9-7-13(8-10-15)12-23-18(16(11-19)17(20)22-23)21-14-5-3-2-4-6-14/h2-10,21H,12H2,1H3,(H2,20,22)
InChIKeyZHULFIDIOAHLAG-UHFFFAOYSA-N
XLogP3.14
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile (CID 118956532) is 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile is COc1ccc(Cn2nc(N)c(C#N)c2Nc2ccccc2)cc1.
What is the InChIKey of 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is ZHULFIDIOAHLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-24-15-9-7-13(8-10-15)12-23-18(16(11-19)17(20)22-23)21-14-5-3-2-4-6-14/h2-10,21H,12H2,1H3,(H2,20,22).
What are the key properties of 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile?
3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 319.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118956532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).