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

C29H25Cl2N5O3 — CID 135936496

IUPAC7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(Cl)cc2)C3c2ccccc2Cl)cc1
InChIInChI=1S/C29H25Cl2N5O3/c1-3-39-21-14-12-20(13-15-21)34-28(37)23-16-32-36-26(22-6-4-5-7-24(22)31)25(17(2)33-27(23)36)29(38)35-19-10-8-18(30)9-11-19/h4-16,26,33H,3H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyXOCKGQHIZDNOIE-UHFFFAOYSA-N
MW562.46 g/mol
LogP6.77
Rot. Bonds7

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

7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135936496) has the molecular formula C29H25Cl2N5O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135936496
Molecular FormulaC29H25Cl2N5O3
Molecular Weight562.46 g/mol
Exact Mass561.13
IUPAC Name7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(Cl)cc2)C3c2ccccc2Cl)cc1
InChIInChI=1S/C29H25Cl2N5O3/c1-3-39-21-14-12-20(13-15-21)34-28(37)23-16-32-36-26(22-6-4-5-7-24(22)31)25(17(2)33-27(23)36)29(38)35-19-10-8-18(30)9-11-19/h4-16,26,33H,3H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyXOCKGQHIZDNOIE-UHFFFAOYSA-N
XLogP6.77
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(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
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
5-(4-chlorophenyl)-N-(4-ethoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135548726
(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
(7R)-7-(2-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842784
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
(7R)-6-N,7-bis(2-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865086

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 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) is 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CCOc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(Cl)cc2)C3c2ccccc2Cl)cc1.
What is the InChIKey of 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is XOCKGQHIZDNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3/c1-3-39-21-14-12-20(13-15-21)34-28(37)23-16-32-36-26(22-6-4-5-7-24(22)31)25(17(2)33-27(23)36)29(38)35-19-10-8-18(30)9-11-19/h4-16,26,33H,3H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 562.46 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-N-(4-chlorophenyl)-3-N-(4-ethoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135936496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).