4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile

C20H20N6 — CID 101224071

IUPAC4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
SMILESCc1nn(CCC#N)c(N)c1C1C=CN(Cc2ccccc2)C=C1C#N
InChIInChI=1S/C20H20N6/c1-15-19(20(23)26(24-15)10-5-9-21)18-8-11-25(14-17(18)12-22)13-16-6-3-2-4-7-16/h2-4,6-8,11,14,18H,5,10,13,23H2,1H3
InChIKeyCITXHZSEQACYEW-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.21
Rot. Bonds5

About 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile

4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile (PubChem CID 101224071) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
PubChem CID101224071
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
SMILESCc1nn(CCC#N)c(N)c1C1C=CN(Cc2ccccc2)C=C1C#N
InChIInChI=1S/C20H20N6/c1-15-19(20(23)26(24-15)10-5-9-21)18-8-11-25(14-17(18)12-22)13-16-6-3-2-4-7-16/h2-4,6-8,11,14,18H,5,10,13,23H2,1H3
InChIKeyCITXHZSEQACYEW-UHFFFAOYSA-N
XLogP3.21
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-4-phenyl-4H-pyridine-3,5-dicarbonitrile
CID 155517875
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile
CID 5325261
(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1112689
(4R)-6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 876200
1-methyl-4-phenyl-4H-pyridine-3-carbonitrile
CID 15852857
1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 74736507
(4S)-4-anilino-1-benzyl-4,5-dihydroazepine-3-carbonitrile
CID 15440673
(4R)-6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 845566
1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
CID 116647153
2-[1-benzyl-3-methyl-8-(2-methylsulfonylethyl)-5-oxido-7-oxo-4,6-dihydropyrazolo[5,4-e][1,4]diazepin-4-yl]benzonitrile
CID 88768495
4-benzyl-1,3-dimethylpyrazolo[4,5-c]pyrazol-6-amine
CID 119026611

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile?
The IUPAC name of 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile (CID 101224071) is 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile is Cc1nn(CCC#N)c(N)c1C1C=CN(Cc2ccccc2)C=C1C#N.
What is the InChIKey of 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile?
The InChIKey is CITXHZSEQACYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-15-19(20(23)26(24-15)10-5-9-21)18-8-11-25(14-17(18)12-22)13-16-6-3-2-4-7-16/h2-4,6-8,11,14,18H,5,10,13,23H2,1H3.
What are the key properties of 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile?
4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 101224071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).