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

C18H14BrF3N4OS — CID 1127369

IUPAC(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F
InChIInChI=1S/C18H14BrF3N4OS/c19-10-3-5-11(6-4-10)24-17(27)12-9-23-26-15(18(20,21)22)8-13(25-16(12)26)14-2-1-7-28-14/h1-7,9,13,15,25H,8H2,(H,24,27)/t13-,15-/m0/s1
InChIKeyFSHMKVOCALCREH-ZFWWWQNUSA-N
MW471.30 g/mol
LogP5.62
Rot. Bonds3

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

(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1127369) has the molecular formula C18H14BrF3N4OS and a molecular weight of 471.30 g/mol. Its IUPAC name is (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1127369
Molecular FormulaC18H14BrF3N4OS
Molecular Weight471.30 g/mol
Exact Mass470.00
IUPAC Name(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F
InChIInChI=1S/C18H14BrF3N4OS/c19-10-3-5-11(6-4-10)24-17(27)12-9-23-26-15(18(20,21)22)8-13(25-16(12)26)14-2-1-7-28-14/h1-7,9,13,15,25H,8H2,(H,24,27)/t13-,15-/m0/s1
InChIKeyFSHMKVOCALCREH-ZFWWWQNUSA-N
XLogP5.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013570
(5R,7R)-N-pyridin-3-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368047
3-bromo-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3789212
(5R,7R)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135896294
(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135896293
(5R,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1018799
(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127359
(5R,7S)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135941936
5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133883
(5R,7R)-5-(4-bromophenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127618
(5R,7S)-5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1002756
3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884768

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1127369) is (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(Br)cc1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FSHMKVOCALCREH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H14BrF3N4OS/c19-10-3-5-11(6-4-10)24-17(27)12-9-23-26-15(18(20,21)22)8-13(25-16(12)26)14-2-1-7-28-14/h1-7,9,13,15,25H,8H2,(H,24,27)/t13-,15-/m0/s1.
What are the key properties of (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 471.30 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1127369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).