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

C27H21Cl2N5O2 — CID 136878532

IUPAC(7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H21Cl2N5O2/c1-16-23(27(36)33-19-13-11-17(28)12-14-19)24(20-9-5-6-10-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-7-3-2-4-8-18/h2-15,24,31H,1H3,(H,32,35)(H,33,36)/t24-/m1/s1
InChIKeyDOIAHYIUVIAGKK-XMMPIXPASA-N
MW518.40 g/mol
LogP6.37
Rot. Bonds5

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

(7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136878532) has the molecular formula C27H21Cl2N5O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136878532
Molecular FormulaC27H21Cl2N5O2
Molecular Weight518.40 g/mol
Exact Mass517.11
IUPAC Name(7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C27H21Cl2N5O2/c1-16-23(27(36)33-19-13-11-17(28)12-14-19)24(20-9-5-6-10-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-7-3-2-4-8-18/h2-15,24,31H,1H3,(H,32,35)(H,33,36)/t24-/m1/s1
InChIKeyDOIAHYIUVIAGKK-XMMPIXPASA-N
XLogP6.37
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135936496
6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135572721
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)-3-N-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-methyl-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674528
7-(4-chlorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551093
(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)-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)-5-methyl-7-(2-nitrophenyl)-3-N,6-N-diphenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865051
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (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) is (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2Cl)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is DOIAHYIUVIAGKK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21Cl2N5O2/c1-16-23(27(36)33-19-13-11-17(28)12-14-19)24(20-9-5-6-10-22(20)29)34-25(31-16)21(15-30-34)26(35)32-18-7-3-2-4-8-18/h2-15,24,31H,1H3,(H,32,35)(H,33,36)/t24-/m1/s1.
What are the key properties of (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 518.40 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136878532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).