(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

C30H28BrN5O2 — CID 136813946

IUPAC(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
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1
InChIInChI=1S/C30H28BrN5O2/c1-17-6-5-7-23(15-17)34-29(37)24-16-32-36-27(21-9-11-22(31)12-10-21)26(20(4)33-28(24)36)30(38)35-25-13-8-18(2)14-19(25)3/h5-16,27,33H,1-4H3,(H,34,37)(H,35,38)/t27-/m0/s1
InChIKeyIRXBRBPEJASSPE-MHZLTWQESA-N
MW570.49 g/mol
LogP6.75
Rot. Bonds5

About (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

(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 (PubChem CID 136813946) has the molecular formula C30H28BrN5O2 and a molecular weight of 570.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136813946
Molecular FormulaC30H28BrN5O2
Molecular Weight570.49 g/mol
Exact Mass569.14
IUPAC Name(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
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1
InChIInChI=1S/C30H28BrN5O2/c1-17-6-5-7-23(15-17)34-29(37)24-16-32-36-27(21-9-11-22(31)12-10-21)26(20(4)33-28(24)36)30(38)35-25-13-8-18(2)14-19(25)3/h5-16,27,33H,1-4H3,(H,34,37)(H,35,38)/t27-/m0/s1
InChIKeyIRXBRBPEJASSPE-MHZLTWQESA-N
XLogP6.75
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136856767
(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
(7R)-7-(2-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674493
7-(2-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551116
(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
7-(2,3-dimethoxyphenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135410426
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
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)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680095
(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
(7R)-7-(3-chlorophenyl)-6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136915762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Br)cc2)n2ncc(C(=O)Nc3cccc(C)c3)c2N1.
What is the InChIKey of (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?
The InChIKey is IRXBRBPEJASSPE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28BrN5O2/c1-17-6-5-7-23(15-17)34-29(37)24-16-32-36-27(21-9-11-22(31)12-10-21)26(20(4)33-28(24)36)30(38)35-25-13-8-18(2)14-19(25)3/h5-16,27,33H,1-4H3,(H,34,37)(H,35,38)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.49 g/mol, XLogP of 6.75, 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)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136813946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).