[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C13H16F2N6O — CID 118761236

IUPAC[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)c3cc(C(F)F)[nH]n3)CC2)n[nH]1
InChIInChI=1S/C13H16F2N6O/c1-7-16-12(20-17-7)8-2-4-21(5-3-8)13(22)10-6-9(11(14)15)18-19-10/h6,8,11H,2-5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyUELPZLPDMQMXDQ-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.79
Rot. Bonds3

About [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 118761236) has the molecular formula C13H16F2N6O and a molecular weight of 310.31 g/mol. Its IUPAC name is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID118761236
Molecular FormulaC13H16F2N6O
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)c3cc(C(F)F)[nH]n3)CC2)n[nH]1
InChIInChI=1S/C13H16F2N6O/c1-7-16-12(20-17-7)8-2-4-21(5-3-8)13(22)10-6-9(11(14)15)18-19-10/h6,8,11H,2-5H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyUELPZLPDMQMXDQ-UHFFFAOYSA-N
XLogP1.79
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 118761236) is [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCN(C(=O)c3cc(C(F)F)[nH]n3)CC2)n[nH]1.
What is the InChIKey of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is UELPZLPDMQMXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6O/c1-7-16-12(20-17-7)8-2-4-21(5-3-8)13(22)10-6-9(11(14)15)18-19-10/h6,8,11H,2-5H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 310.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118761236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).