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

C18H20BrF3N4O — CID 136718841

IUPAC(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C18H20BrF3N4O/c1-2-3-8-23-17(27)14-10-16-24-13(11-4-6-12(19)7-5-11)9-15(18(20,21)22)26(16)25-14/h4-7,10,13,15,24H,2-3,8-9H2,1H3,(H,23,27)/t13-,15+/m0/s1
InChIKeyZTPBHMKQJYTDFV-DZGCQCFKSA-N
MW445.28 g/mol
LogP4.84
Rot. Bonds5

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

(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136718841) has the molecular formula C18H20BrF3N4O and a molecular weight of 445.28 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136718841
Molecular FormulaC18H20BrF3N4O
Molecular Weight445.28 g/mol
Exact Mass444.08
IUPAC Name(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C18H20BrF3N4O/c1-2-3-8-23-17(27)14-10-16-24-13(11-4-6-12(19)7-5-11)9-15(18(20,21)22)26(16)25-14/h4-7,10,13,15,24H,2-3,8-9H2,1H3,(H,23,27)/t13-,15+/m0/s1
InChIKeyZTPBHMKQJYTDFV-DZGCQCFKSA-N
XLogP4.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718844
(5R,7R)-5-(4-bromophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994126
(5R,7S)-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136823753
(5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002730
N-butyl-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3148192
(5S,7R)-5-(4-bromophenyl)-N-(2-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223609
(5S,7S)-5-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135726045
(5S,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657
(5S,7R)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718748
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
5-(4-methylphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3134040
(5R,7R)-N-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136803759

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136718841) is (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZTPBHMKQJYTDFV-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H20BrF3N4O/c1-2-3-8-23-17(27)14-10-16-24-13(11-4-6-12(19)7-5-11)9-15(18(20,21)22)26(16)25-14/h4-7,10,13,15,24H,2-3,8-9H2,1H3,(H,23,27)/t13-,15+/m0/s1.
What are the key properties of (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 445.28 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-bromophenyl)-N-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136718841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).