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

C20H18ClF3N4OS — CID 1126861

IUPAC(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H18ClF3N4OS/c21-16-17(19(29)25-9-8-12-5-2-1-3-6-12)27-28-15(20(22,23)24)11-13(26-18(16)28)14-7-4-10-30-14/h1-7,10,13,15,26H,8-9,11H2,(H,25,29)/t13-,15-/m1/s1
InChIKeyVNVHFKMDPUOJAN-UKRRQHHQSA-N
MW454.91 g/mol
LogP5.23
Rot. Bonds5

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

(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126861) has the molecular formula C20H18ClF3N4OS and a molecular weight of 454.91 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1126861
Molecular FormulaC20H18ClF3N4OS
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Name(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H18ClF3N4OS/c21-16-17(19(29)25-9-8-12-5-2-1-3-6-12)27-28-15(20(22,23)24)11-13(26-18(16)28)14-7-4-10-30-14/h1-7,10,13,15,26H,8-9,11H2,(H,25,29)/t13-,15-/m1/s1
InChIKeyVNVHFKMDPUOJAN-UKRRQHHQSA-N
XLogP5.23
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-3-bromo-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126786
(5S,7R)-3-chloro-N-(2-morpholin-4-ylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135877788
(5S,7R)-3-chloro-N-(2-ethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012738
(5S,7S)-3-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126897
(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014039
(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013073
3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884237
3-chloro-N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133756
[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1012851
(5S,7S)-3-chloro-N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012958
N,N-dibenzyl-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883864
(5S,7S)-3-chloro-N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126887

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126861) is (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VNVHFKMDPUOJAN-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS/c21-16-17(19(29)25-9-8-12-5-2-1-3-6-12)27-28-15(20(22,23)24)11-13(26-18(16)28)14-7-4-10-30-14/h1-7,10,13,15,26H,8-9,11H2,(H,25,29)/t13-,15-/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).