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

C29H26ClN5O2 — CID 136878489

IUPAC(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)cc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C29H26ClN5O2/c1-17-9-14-24(18(2)15-17)34-29(37)25-19(3)32-27-23(28(36)33-22-7-5-4-6-8-22)16-31-35(27)26(25)20-10-12-21(30)13-11-20/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)/t26-/m0/s1
InChIKeyRZGXFBXRRBMSPT-SANMLTNESA-N
MW512.01 g/mol
LogP6.33
Rot. Bonds5

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

(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136878489) has the molecular formula C29H26ClN5O2 and a molecular weight of 512.01 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136878489
Molecular FormulaC29H26ClN5O2
Molecular Weight512.01 g/mol
Exact Mass511.18
IUPAC Name(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)cc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIInChI=1S/C29H26ClN5O2/c1-17-9-14-24(18(2)15-17)34-29(37)25-19(3)32-27-23(28(36)33-22-7-5-4-6-8-22)16-31-35(27)26(25)20-10-12-21(30)13-11-20/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)/t26-/m0/s1
InChIKeyRZGXFBXRRBMSPT-SANMLTNESA-N
XLogP6.33
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.33
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
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-bromophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813946
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 135551170
(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
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
(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
(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
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551160
(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)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136856767

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (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) is (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)cc2)n2ncc(C(=O)Nc3ccccc3)c2N1.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is RZGXFBXRRBMSPT-SANMLTNESA-N. The full InChI is InChI=1S/C29H26ClN5O2/c1-17-9-14-24(18(2)15-17)34-29(37)25-19(3)32-27-23(28(36)33-22-7-5-4-6-8-22)16-31-35(27)26(25)20-10-12-21(30)13-11-20/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)/t26-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 512.01 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136878489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).