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

C29H26ClN5O4 — CID 135572721

IUPAC6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(OC)c(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1
InChIInChI=1S/C29H26ClN5O4/c1-17-25(29(37)34-20-11-9-18(30)10-12-20)26(22-15-21(38-2)13-14-24(22)39-3)35-27(32-17)23(16-31-35)28(36)33-19-7-5-4-6-8-19/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyUMWBXCLSEZDASS-UHFFFAOYSA-N
MW544.01 g/mol
LogP5.73
Rot. Bonds7

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

6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135572721) has the molecular formula C29H26ClN5O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135572721
Molecular FormulaC29H26ClN5O4
Molecular Weight544.01 g/mol
Exact Mass543.17
IUPAC Name6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(OC)c(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1
InChIInChI=1S/C29H26ClN5O4/c1-17-25(29(37)34-20-11-9-18(30)10-12-20)26(22-15-21(38-2)13-14-24(22)39-3)35-27(32-17)23(16-31-35)28(36)33-19-7-5-4-6-8-19/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyUMWBXCLSEZDASS-UHFFFAOYSA-N
XLogP5.73
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135936496
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)-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)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919509
(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
7-(2,3-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135889984
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-(2,5-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737236
(7S)-7-(3,4-dimethoxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680121

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 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) is 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccc(OC)c(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1.
What is the InChIKey of 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is UMWBXCLSEZDASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O4/c1-17-25(29(37)34-20-11-9-18(30)10-12-20)26(22-15-21(38-2)13-14-24(22)39-3)35-27(32-17)23(16-31-35)28(36)33-19-7-5-4-6-8-19/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 544.01 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135572721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).