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

C27H21ClN6O4 — CID 136720111

IUPAC(7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H21ClN6O4/c1-16-23(27(36)32-20-11-9-18(28)10-12-20)24(17-7-13-21(14-8-17)34(37)38)33-25(30-16)22(15-29-33)26(35)31-19-5-3-2-4-6-19/h2-15,24,30H,1H3,(H,31,35)(H,32,36)/t24-/m1/s1
InChIKeyKHWLAHRETKOWLU-XMMPIXPASA-N
MW528.96 g/mol
LogP5.62
Rot. Bonds6

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

(7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136720111) has the molecular formula C27H21ClN6O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136720111
Molecular FormulaC27H21ClN6O4
Molecular Weight528.96 g/mol
Exact Mass528.13
IUPAC Name(7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H21ClN6O4/c1-16-23(27(36)32-20-11-9-18(28)10-12-20)24(17-7-13-21(14-8-17)34(37)38)33-25(30-16)22(15-29-33)26(35)31-19-5-3-2-4-6-19/h2-15,24,30H,1H3,(H,31,35)(H,32,36)/t24-/m1/s1
InChIKeyKHWLAHRETKOWLU-XMMPIXPASA-N
XLogP5.62
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 55.62
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

(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
7-(4-chlorophenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551130
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-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136878489
(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
(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
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551160
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
(7S)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865051
(7R)-N-(4-chlorophenyl)-2,5-dimethyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136798128
(7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813949

Frequently Asked Questions

What is the IUPAC name of (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (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) is (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is KHWLAHRETKOWLU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21ClN6O4/c1-16-23(27(36)32-20-11-9-18(28)10-12-20)24(17-7-13-21(14-8-17)34(37)38)33-25(30-16)22(15-29-33)26(35)31-19-5-3-2-4-6-19/h2-15,24,30H,1H3,(H,31,35)(H,32,36)/t24-/m1/s1.
What are the key properties of (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 528.96 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-N-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136720111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).