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

C17H21F3N6O — CID 136530027

IUPAC[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(CCC(F)(F)F)c1)N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)5-8-25-10-13(9-22-25)16(27)24-6-3-12(4-7-24)15-23-21-11-26(15)14-1-2-14/h9-12,14H,1-8H2
InChIKeyRACWKVSUQJMWKT-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.78
Rot. Bonds5

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

[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone (PubChem CID 136530027) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
PubChem CID136530027
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(CCC(F)(F)F)c1)N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)5-8-25-10-13(9-22-25)16(27)24-6-3-12(4-7-24)15-23-21-11-26(15)14-1-2-14/h9-12,14H,1-8H2
InChIKeyRACWKVSUQJMWKT-UHFFFAOYSA-N
XLogP2.78
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone (CID 136530027) is [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone is O=C(c1cnn(CCC(F)(F)F)c1)N1CCC(c2nncn2C2CC2)CC1.
What is the InChIKey of [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
The InChIKey is RACWKVSUQJMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c18-17(19,20)5-8-25-10-13(9-22-25)16(27)24-6-3-12(4-7-24)15-23-21-11-26(15)14-1-2-14/h9-12,14H,1-8H2.
What are the key properties of [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone?
[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone has a molecular weight of 382.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 136530027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).