5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile

C20H20N4 — CID 100765635

IUPAC5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
SMILESCc1cccc(Cc2nn(Cc3cccc(C)c3)c(N)c2C#N)c1
InChIInChI=1S/C20H20N4/c1-14-5-3-7-16(9-14)11-19-18(12-21)20(22)24(23-19)13-17-8-4-6-15(2)10-17/h3-10H,11,13,22H2,1-2H3
InChIKeyHGBVKGDWRAILES-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.59
Rot. Bonds4

About 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile

5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100765635) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100765635
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
SMILESCc1cccc(Cc2nn(Cc3cccc(C)c3)c(N)c2C#N)c1
InChIInChI=1S/C20H20N4/c1-14-5-3-7-16(9-14)11-19-18(12-21)20(22)24(23-19)13-17-8-4-6-15(2)10-17/h3-10H,11,13,22H2,1-2H3
InChIKeyHGBVKGDWRAILES-UHFFFAOYSA-N
XLogP3.59
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-3-[(3-methylphenyl)methyl]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762285
5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796480
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762004
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile
CID 100765984
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764851
5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile (CID 100765635) is 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile is Cc1cccc(Cc2nn(Cc3cccc(C)c3)c(N)c2C#N)c1.
What is the InChIKey of 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is HGBVKGDWRAILES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-14-5-3-7-16(9-14)11-19-18(12-21)20(22)24(23-19)13-17-8-4-6-15(2)10-17/h3-10H,11,13,22H2,1-2H3.
What are the key properties of 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 316.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100765635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).