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

C29H26ClN5O3 — CID 136680085

IUPAC(7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-17-5-4-6-22(15-17)34-28(36)24-16-31-35-26(19-7-9-20(30)10-8-19)25(18(2)32-27(24)35)29(37)33-21-11-13-23(38-3)14-12-21/h4-16,26,32H,1-3H3,(H,33,37)(H,34,36)/t26-/m0/s1
InChIKeyHEYLFKWXZKQPHS-SANMLTNESA-N
MW528.01 g/mol
LogP6.03
Rot. Bonds6

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

(7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136680085) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136680085
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Name(7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-17-5-4-6-22(15-17)34-28(36)24-16-31-35-26(19-7-9-20(30)10-8-19)25(18(2)32-27(24)35)29(37)33-21-11-13-23(38-3)14-12-21/h4-16,26,32H,1-3H3,(H,33,37)(H,34,36)/t26-/m0/s1
InChIKeyHEYLFKWXZKQPHS-SANMLTNESA-N
XLogP6.03
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136680085) is (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4cccc(C)c4)cnn3[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is HEYLFKWXZKQPHS-SANMLTNESA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-17-5-4-6-22(15-17)34-28(36)24-16-31-35-26(19-7-9-20(30)10-8-19)25(18(2)32-27(24)35)29(37)33-21-11-13-23(38-3)14-12-21/h4-16,26,32H,1-3H3,(H,33,37)(H,34,36)/t26-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 528.01 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136680085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).