(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C28H24BrN5O2 — CID 136856767

IUPAC(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1
InChIInChI=1S/C28H24BrN5O2/c1-17-7-6-10-22(15-17)33-27(35)23-16-30-34-25(19-11-13-20(29)14-12-19)24(18(2)31-26(23)34)28(36)32-21-8-4-3-5-9-21/h3-16,25,31H,1-2H3,(H,32,36)(H,33,35)/t25-/m0/s1
InChIKeyLLLXRJBJZMKDFX-VWLOTQADSA-N
MW542.44 g/mol
LogP6.13
Rot. Bonds5

About (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136856767) has the molecular formula C28H24BrN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136856767
Molecular FormulaC28H24BrN5O2
Molecular Weight542.44 g/mol
Exact Mass541.11
IUPAC Name(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1
InChIInChI=1S/C28H24BrN5O2/c1-17-7-6-10-22(15-17)33-27(35)23-16-30-34-25(19-11-13-20(29)14-12-19)24(18(2)31-26(23)34)28(36)32-21-8-4-3-5-9-21/h3-16,25,31H,1-2H3,(H,32,36)(H,33,35)/t25-/m0/s1
InChIKeyLLLXRJBJZMKDFX-VWLOTQADSA-N
XLogP6.13
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chlorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551093
(7S)-7-(4-bromophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813946
(7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680054
6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551111
(7S)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865067
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551160
7-(4-chlorophenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551130
(7S)-6-N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674479
7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551118
(7S)-6-N-(2-methoxyphenyl)-5-methyl-3-N,7-bis(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674482
6-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551078
(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136878489

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136856767) is (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1.
What is the InChIKey of (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is LLLXRJBJZMKDFX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24BrN5O2/c1-17-7-6-10-22(15-17)33-27(35)23-16-30-34-25(19-11-13-20(29)14-12-19)24(18(2)31-26(23)34)28(36)32-21-8-4-3-5-9-21/h3-16,25,31H,1-2H3,(H,32,36)(H,33,35)/t25-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 542.44 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136856767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).