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

C29H26N6O4 — CID 136813934

IUPAC(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C29H26N6O4/c1-17-13-14-23(18(2)15-17)33-29(37)25-19(3)31-27-22(28(36)32-20-9-5-4-6-10-20)16-30-34(27)26(25)21-11-7-8-12-24(21)35(38)39/h4-16,26,31H,1-3H3,(H,32,36)(H,33,37)/t26-/m1/s1
InChIKeyGAWCXNUQTCQDRD-AREMUKBSSA-N
MW522.57 g/mol
LogP5.59
Rot. Bonds6

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

(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136813934) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136813934
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C29H26N6O4/c1-17-13-14-23(18(2)15-17)33-29(37)25-19(3)31-27-22(28(36)32-20-9-5-4-6-10-20)16-30-34(27)26(25)21-11-7-8-12-24(21)35(38)39/h4-16,26,31H,1-3H3,(H,32,36)(H,33,37)/t26-/m1/s1
InChIKeyGAWCXNUQTCQDRD-AREMUKBSSA-N
XLogP5.59
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.59
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'}

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Related Compounds

(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
(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865051
(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)-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)-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842863
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
(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylpropyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136878512
(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)-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
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990

Frequently Asked Questions

What is the IUPAC name of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (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) is (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is GAWCXNUQTCQDRD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-17-13-14-23(18(2)15-17)33-29(37)25-19(3)31-27-22(28(36)32-20-9-5-4-6-10-20)16-30-34(27)26(25)21-11-7-8-12-24(21)35(38)39/h4-16,26,31H,1-3H3,(H,32,36)(H,33,37)/t26-/m1/s1.
What are the key properties of (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 522.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-N-(2,4-dimethylphenyl)-5-methyl-7-(2-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136813934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).