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

C26H18Br2F3N5O4 — CID 136829353

IUPAC(5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C26H18Br2F3N5O4/c27-15-3-1-14(2-4-15)21-12-23(26(29,30)31)35-24(33-21)13-22(34-35)25(37)32-17-9-18(36(38)39)11-20(10-17)40-19-7-5-16(28)6-8-19/h1-11,13,21,23,33H,12H2,(H,32,37)/t21-,23+/m1/s1
InChIKeyAWTOWUGNJIDAFZ-GGAORHGYSA-N
MW681.26 g/mol
LogP8.02
Rot. Bonds6

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

(5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136829353) has the molecular formula C26H18Br2F3N5O4 and a molecular weight of 681.26 g/mol. Its IUPAC name is (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136829353
Molecular FormulaC26H18Br2F3N5O4
Molecular Weight681.26 g/mol
Exact Mass678.97
IUPAC Name(5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C26H18Br2F3N5O4/c27-15-3-1-14(2-4-15)21-12-23(26(29,30)31)35-24(33-21)13-22(34-35)25(37)32-17-9-18(36(38)39)11-20(10-17)40-19-7-5-16(28)6-8-19/h1-11,13,21,23,33H,12H2,(H,32,37)/t21-,23+/m1/s1
InChIKeyAWTOWUGNJIDAFZ-GGAORHGYSA-N
XLogP8.02
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.26
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135680206
(5S,7R)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136764291
(5S,7R)-5-(4-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718768
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694
(5S,7S)-5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994657
(5R,7R)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994012
(5R,7S)-5-(4-bromophenyl)-N-(3-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994014
(5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002730
(5R,7R)-N-(3,5-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853331
(5S,7S)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430021
(5S,7R)-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994030

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136829353) is (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is AWTOWUGNJIDAFZ-GGAORHGYSA-N. The full InChI is InChI=1S/C26H18Br2F3N5O4/c27-15-3-1-14(2-4-15)21-12-23(26(29,30)31)35-24(33-21)13-22(34-35)25(37)32-17-9-18(36(38)39)11-20(10-17)40-19-7-5-16(28)6-8-19/h1-11,13,21,23,33H,12H2,(H,32,37)/t21-,23+/m1/s1.
What are the key properties of (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 681.26 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136829353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).