(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C27H22N6O4 — CID 136865051

IUPAC(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H22N6O4/c1-17-23(27(35)31-19-12-6-3-7-13-19)24(20-14-8-9-15-22(20)33(36)37)32-25(29-17)21(16-28-32)26(34)30-18-10-4-2-5-11-18/h2-16,24,29H,1H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeySCZJDGYSOKPKGB-DEOSSOPVSA-N
MW494.51 g/mol
LogP4.97
Rot. Bonds6

About (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136865051) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136865051
Molecular FormulaC27H22N6O4
Molecular Weight494.51 g/mol
Exact Mass494.17
IUPAC Name(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H22N6O4/c1-17-23(27(35)31-19-12-6-3-7-13-19)24(20-14-8-9-15-22(20)33(36)37)32-25(29-17)21(16-28-32)26(34)30-18-10-4-2-5-11-18/h2-16,24,29H,1H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeySCZJDGYSOKPKGB-DEOSSOPVSA-N
XLogP4.97
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.97
H-Bond Donors ≤ 53
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'}

Analyze (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813934
(7S)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680137
(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
(7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865084
(7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136768197
(7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136878532
(7S)-3-N-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-methyl-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674528
(7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136720111
(7R)-6-N-(4-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136878535
(7S)-7-(2-chlorophenyl)-3-N-(4-fluorophenyl)-5-methyl-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136768192
(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674504
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551160

Frequently Asked Questions

What is the IUPAC name of (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136865051) is (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is SCZJDGYSOKPKGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22N6O4/c1-17-23(27(35)31-19-12-6-3-7-13-19)24(20-14-8-9-15-22(20)33(36)37)32-25(29-17)21(16-28-32)26(34)30-18-10-4-2-5-11-18/h2-16,24,29H,1H3,(H,30,34)(H,31,35)/t24-/m0/s1.
What are the key properties of (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 494.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).