4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one

C21H22ClF3N4O4 — CID 52917014

IUPAC4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESCC(=O)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C4CCC(O)CC4)C(=O)C3)c(Cl)c2c1
InChIInChI=1S/C21H22ClF3N4O4/c1-11(30)12-8-15-18(22)19(26-29(15)16(9-12)21(23,24)25)20(33)27-6-7-28(17(32)10-27)13-2-4-14(31)5-3-13/h8-9,13-14,31H,2-7,10H2,1H3
InChIKeyKCMLOXUOHMRDMP-UHFFFAOYSA-N
MW486.88 g/mol
LogP2.80
Rot. Bonds3

About 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one

4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (PubChem CID 52917014) has the molecular formula C21H22ClF3N4O4 and a molecular weight of 486.88 g/mol. Its IUPAC name is 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
PubChem CID52917014
Molecular FormulaC21H22ClF3N4O4
Molecular Weight486.88 g/mol
Exact Mass486.13
IUPAC Name4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESCC(=O)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C4CCC(O)CC4)C(=O)C3)c(Cl)c2c1
InChIInChI=1S/C21H22ClF3N4O4/c1-11(30)12-8-15-18(22)19(26-29(15)16(9-12)21(23,24)25)20(33)27-6-7-28(17(32)10-27)13-2-4-14(31)5-3-13/h8-9,13-14,31H,2-7,10H2,1H3
InChIKeyKCMLOXUOHMRDMP-UHFFFAOYSA-N
XLogP2.80
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The IUPAC name of 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (CID 52917014) is 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one.
What is the SMILES notation for 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The canonical SMILES for 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is CC(=O)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C4CCC(O)CC4)C(=O)C3)c(Cl)c2c1.
What is the InChIKey of 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The InChIKey is KCMLOXUOHMRDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4/c1-11(30)12-8-15-18(22)19(26-29(15)16(9-12)21(23,24)25)20(33)27-6-7-28(17(32)10-27)13-2-4-14(31)5-3-13/h8-9,13-14,31H,2-7,10H2,1H3.
What are the key properties of 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one has a molecular weight of 486.88 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetyl-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is sourced from PubChem (CID 52917014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).