5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile

C16H19N5 — CID 102796480

IUPAC5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
SMILESCc1cccc(Cn2nc(N3CCCC3)c(C#N)c2N)c1
InChIInChI=1S/C16H19N5/c1-12-5-4-6-13(9-12)11-21-15(18)14(10-17)16(19-21)20-7-2-3-8-20/h4-6,9H,2-3,7-8,11,18H2,1H3
InChIKeyZLIUHFWUUZFJRN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.29
Rot. Bonds3

About 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile

5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile (PubChem CID 102796480) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
PubChem CID102796480
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
SMILESCc1cccc(Cn2nc(N3CCCC3)c(C#N)c2N)c1
InChIInChI=1S/C16H19N5/c1-12-5-4-6-13(9-12)11-21-15(18)14(10-17)16(19-21)20-7-2-3-8-20/h4-6,9H,2-3,7-8,11,18H2,1H3
InChIKeyZLIUHFWUUZFJRN-UHFFFAOYSA-N
XLogP2.29
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-benzyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795490
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
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-1-tert-butyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795651
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006
5-amino-1-butan-2-yl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796158
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile (CID 102796480) is 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile is Cc1cccc(Cn2nc(N3CCCC3)c(C#N)c2N)c1.
What is the InChIKey of 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile?
The InChIKey is ZLIUHFWUUZFJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-12-5-4-6-13(9-12)11-21-15(18)14(10-17)16(19-21)20-7-2-3-8-20/h4-6,9H,2-3,7-8,11,18H2,1H3.
What are the key properties of 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile?
5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 102796480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).