4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile

C22H25N7 — CID 146042921

IUPAC4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCN1CCCC(c2nc(-c3cc(C4CC4)n(C)n3)n(-c3ccc(C#N)cc3)n2)C1
InChIInChI=1S/C22H25N7/c1-27-11-3-4-17(14-27)21-24-22(19-12-20(16-7-8-16)28(2)25-19)29(26-21)18-9-5-15(13-23)6-10-18/h5-6,9-10,12,16-17H,3-4,7-8,11,14H2,1-2H3
InChIKeyJNGYYGHKXMOMKA-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.23
Rot. Bonds4

About 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile

4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 146042921) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID146042921
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCN1CCCC(c2nc(-c3cc(C4CC4)n(C)n3)n(-c3ccc(C#N)cc3)n2)C1
InChIInChI=1S/C22H25N7/c1-27-11-3-4-17(14-27)21-24-22(19-12-20(16-7-8-16)28(2)25-19)29(26-21)18-9-5-15(13-23)6-10-18/h5-6,9-10,12,16-17H,3-4,7-8,11,14H2,1-2H3
InChIKeyJNGYYGHKXMOMKA-UHFFFAOYSA-N
XLogP3.23
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile with MolForge

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Related Compounds

4-(5-cyclopropylpyrazol-1-yl)benzonitrile
CID 74891905
3-hydroxy-5-methyl-4-[7-(1-methylpiperidin-3-yl)-1,8-naphthyridin-2-yl]benzonitrile
CID 171085522
4-methyl-2-(1-methylpiperidin-3-yl)pyrimidine
CID 122609712
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]benzonitrile
CID 86776903
1-methyl-5-(1-methylpiperidin-4-yl)pyrazole-3-carbonitrile
CID 116858713
4-(2,3-dimethylimidazol-4-yl)-6-methyl-2-[(3R)-1-methylpiperidin-3-yl]pyrimidine
CID 124997329
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 146045366
2-methyl-4-[(3R)-1-methylpiperidin-3-yl]-6-(5-methyl-1H-pyrazol-3-yl)pyrimidine
CID 124942782
[4-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]phenyl]methanol
CID 110257482
4-methyl-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]-1,3-thiazole
CID 110100437
2-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 115039114
3-cyclopentyl-1-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]-1,2,4-triazole
CID 167905383

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile (CID 146042921) is 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile is CN1CCCC(c2nc(-c3cc(C4CC4)n(C)n3)n(-c3ccc(C#N)cc3)n2)C1.
What is the InChIKey of 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is JNGYYGHKXMOMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-27-11-3-4-17(14-27)21-24-22(19-12-20(16-7-8-16)28(2)25-19)29(26-21)18-9-5-15(13-23)6-10-18/h5-6,9-10,12,16-17H,3-4,7-8,11,14H2,1-2H3.
What are the key properties of 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile?
4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 387.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 146042921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).