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

C14H17F3N6O — CID 138008909

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCC(Cn3cnnc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N6O/c1-21-12(14(15,16)17)6-11(20-21)13(24)23-4-2-10(3-5-23)7-22-8-18-19-9-22/h6,8-10H,2-5,7H2,1H3
InChIKeyZIRCCAHTVWZREF-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.58
Rot. Bonds3

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

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 138008909) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID138008909
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCC(Cn3cnnc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N6O/c1-21-12(14(15,16)17)6-11(20-21)13(24)23-4-2-10(3-5-23)7-22-8-18-19-9-22/h6,8-10H,2-5,7H2,1H3
InChIKeyZIRCCAHTVWZREF-UHFFFAOYSA-N
XLogP1.58
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone (CID 138008909) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone is Cn1nc(C(=O)N2CCC(Cn3cnnc3)CC2)cc1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ZIRCCAHTVWZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-21-12(14(15,16)17)6-11(20-21)13(24)23-4-2-10(3-5-23)7-22-8-18-19-9-22/h6,8-10H,2-5,7H2,1H3.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 342.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 138008909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).