(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C19H15Cl2F3N4OS — CID 1127660

IUPAC(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C19H15Cl2F3N4OS/c20-12-4-3-10(6-13(12)21)14-7-16(19(22,23)24)28-17(26-14)8-15(27-28)18(29)25-9-11-2-1-5-30-11/h1-6,8,14,16,26H,7,9H2,(H,25,29)/t14-,16+/m1/s1
InChIKeyXUBJJNOXEDIONN-ZBFHGGJFSA-N
MW475.32 g/mol
LogP5.84
Rot. Bonds4

About (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1127660) has the molecular formula C19H15Cl2F3N4OS and a molecular weight of 475.32 g/mol. Its IUPAC name is (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1127660
Molecular FormulaC19H15Cl2F3N4OS
Molecular Weight475.32 g/mol
Exact Mass474.03
IUPAC Name(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C19H15Cl2F3N4OS/c20-12-4-3-10(6-13(12)21)14-7-16(19(22,23)24)28-17(26-14)8-15(27-28)18(29)25-9-11-2-1-5-30-11/h1-6,8,14,16,26H,7,9H2,(H,25,29)/t14-,16+/m1/s1
InChIKeyXUBJJNOXEDIONN-ZBFHGGJFSA-N
XLogP5.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.32
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013615
(5R,7R)-5-(3,4-dichlorophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014060
(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2266482
(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013737
5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133897
(5R,7S)-N-benzyl-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013865
N-(2,4-dichlorophenyl)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3727643
(5S,7R)-N-(furan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126652
(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126619
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
[(5R,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127653
azepan-1-yl-[(5R,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1042222

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1127660) is (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XUBJJNOXEDIONN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4OS/c20-12-4-3-10(6-13(12)21)14-7-16(19(22,23)24)28-17(26-14)8-15(27-28)18(29)25-9-11-2-1-5-30-11/h1-6,8,14,16,26H,7,9H2,(H,25,29)/t14-,16+/m1/s1.
What are the key properties of (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 475.32 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1127660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).