(3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C19H22F3N7O — CID 16671121

IUPAC(3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCCCn1cc(C(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c(C)n1
InChIInChI=1S/C19H22F3N7O/c1-3-8-28-11-14(12(2)25-28)16(30)27-9-5-13(6-10-27)15-4-7-23-18-24-17(19(20,21)22)26-29(15)18/h4,7,11,13H,3,5-6,8-10H2,1-2H3
InChIKeySPELAVTWSJIRBY-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.08
Rot. Bonds4

About (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

(3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 16671121) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID16671121
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name(3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCCCn1cc(C(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c(C)n1
InChIInChI=1S/C19H22F3N7O/c1-3-8-28-11-14(12(2)25-28)16(30)27-9-5-13(6-10-27)15-4-7-23-18-24-17(19(20,21)22)26-29(15)18/h4,7,11,13H,3,5-6,8-10H2,1-2H3
InChIKeySPELAVTWSJIRBY-UHFFFAOYSA-N
XLogP3.08
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 16671121) is (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is CCCn1cc(C(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c(C)n1.
What is the InChIKey of (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is SPELAVTWSJIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-3-8-28-11-14(12(2)25-28)16(30)27-9-5-13(6-10-27)15-4-7-23-18-24-17(19(20,21)22)26-29(15)18/h4,7,11,13H,3,5-6,8-10H2,1-2H3.
What are the key properties of (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 421.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 16671121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).