(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

C17H18N6O — CID 70764717

IUPAC(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C17H18N6O/c24-17(14-3-1-4-16(11-14)23-8-2-7-20-23)21-9-5-15(6-10-21)22-12-18-19-13-22/h1-4,7-8,11-13,15H,5-6,9-10H2
InChIKeyAYAHKQJHHQASBD-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.94
Rot. Bonds3

About (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 70764717) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID70764717
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C17H18N6O/c24-17(14-3-1-4-16(11-14)23-8-2-7-20-23)21-9-5-15(6-10-21)22-12-18-19-13-22/h1-4,7-8,11-13,15H,5-6,9-10H2
InChIKeyAYAHKQJHHQASBD-UHFFFAOYSA-N
XLogP1.94
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-pyrazol-1-ylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70745005
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969651
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 119103218
(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337319
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 97189447
(3-pyrazol-1-ylphenyl)-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126853262
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004

Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (CID 70764717) is (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is O=C(c1cccc(-n2cccn2)c1)N1CCC(n2cnnc2)CC1.
What is the InChIKey of (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is AYAHKQJHHQASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c24-17(14-3-1-4-16(11-14)23-8-2-7-20-23)21-9-5-15(6-10-21)22-12-18-19-13-22/h1-4,7-8,11-13,15H,5-6,9-10H2.
What are the key properties of (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 322.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 70764717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).