(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

C27H20BrClF3N5O5 — CID 136764291

IUPAC(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
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1
InChIInChI=1S/C27H20BrClF3N5O5/c1-41-18-6-2-14(3-7-18)21-13-22(27(30,31)32)36-25(34-21)23(29)24(35-36)26(38)33-16-10-17(37(39)40)12-20(11-16)42-19-8-4-15(28)5-9-19/h2-12,21-22,34H,13H2,1H3,(H,33,38)/t21-,22+/m0/s1
InChIKeyBETFYNBAUVZZSY-FCHUYYIVSA-N
MW666.84 g/mol
LogP7.92
Rot. Bonds7

About (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

(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 (PubChem CID 136764291) has the molecular formula C27H20BrClF3N5O5 and a molecular weight of 666.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136764291
Molecular FormulaC27H20BrClF3N5O5
Molecular Weight666.84 g/mol
Exact Mass665.03
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1
InChIInChI=1S/C27H20BrClF3N5O5/c1-41-18-6-2-14(3-7-18)21-13-22(27(30,31)32)36-25(34-21)23(29)24(35-36)26(38)33-16-10-17(37(39)40)12-20(11-16)42-19-8-4-15(28)5-9-19/h2-12,21-22,34H,13H2,1H3,(H,33,38)/t21-,22+/m0/s1
InChIKeyBETFYNBAUVZZSY-FCHUYYIVSA-N
XLogP7.92
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(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
(5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136748079
(5S,7R)-3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1420352
3-chloro-N-(3-nitro-5-phenoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4043214
(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018819
5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4178744
3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3915576
5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133791
(5R,7R)-5-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126993
(5S,7S)-3-chloro-5-(4-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135935830
(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2166719
(5R,7S)-3-chloro-5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013880

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc(Br)cc5)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1.
What is the InChIKey of (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?
The InChIKey is BETFYNBAUVZZSY-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H20BrClF3N5O5/c1-41-18-6-2-14(3-7-18)21-13-22(27(30,31)32)36-25(34-21)23(29)24(35-36)26(38)33-16-10-17(37(39)40)12-20(11-16)42-19-8-4-15(28)5-9-19/h2-12,21-22,34H,13H2,1H3,(H,33,38)/t21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.84 g/mol, XLogP of 7.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136764291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).