3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H20ClF3N4OS — CID 3133754

IUPAC3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C18H20ClF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27)
InChIKeyQGXLRPBMOJPXQK-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.32
Rot. Bonds3

About 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133754) has the molecular formula C18H20ClF3N4OS and a molecular weight of 432.90 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133754
Molecular FormulaC18H20ClF3N4OS
Molecular Weight432.90 g/mol
Exact Mass432.10
IUPAC Name3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C18H20ClF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27)
InChIKeyQGXLRPBMOJPXQK-UHFFFAOYSA-N
XLogP5.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133754) is 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC1CCCCC1)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F.
What is the InChIKey of 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QGXLRPBMOJPXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27).
What are the key properties of 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 432.90 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).