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

C19H22ClF3N4OS — CID 3133765

IUPAC3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(C(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F)C1CCCCC1
InChIInChI=1S/C19H22ClF3N4OS/c1-26(11-6-3-2-4-7-11)18(28)16-15(20)17-24-12(13-8-5-9-29-13)10-14(19(21,22)23)27(17)25-16/h5,8-9,11-12,14,24H,2-4,6-7,10H2,1H3
InChIKeyAMBGVFFJXMZQSY-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.66
Rot. Bonds3

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

3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133765) has the molecular formula C19H22ClF3N4OS and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133765
Molecular FormulaC19H22ClF3N4OS
Molecular Weight446.93 g/mol
Exact Mass446.12
IUPAC Name3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(C(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F)C1CCCCC1
InChIInChI=1S/C19H22ClF3N4OS/c1-26(11-6-3-2-4-7-11)18(28)16-15(20)17-24-12(13-8-5-9-29-13)10-14(19(21,22)23)27(17)25-16/h5,8-9,11-12,14,24H,2-4,6-7,10H2,1H3
InChIKeyAMBGVFFJXMZQSY-UHFFFAOYSA-N
XLogP5.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-N-methyl-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-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133765) is 3-chloro-N-cyclohexyl-N-methyl-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-N-methyl-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-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(C(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F)C1CCCCC1.
What is the InChIKey of 3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is AMBGVFFJXMZQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4OS/c1-26(11-6-3-2-4-7-11)18(28)16-15(20)17-24-12(13-8-5-9-29-13)10-14(19(21,22)23)27(17)25-16/h5,8-9,11-12,14,24H,2-4,6-7,10H2,1H3.
What are the key properties of 3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 446.93 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).