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

C29H26ClN5O3 — CID 135410432

IUPAC7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-17-7-9-21(10-8-17)33-28(36)24-16-31-35-26(19-5-4-6-20(30)15-19)25(18(2)32-27(24)35)29(37)34-22-11-13-23(38-3)14-12-22/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyBFJKXGPMFAGZQL-UHFFFAOYSA-N
MW528.01 g/mol
LogP6.03
Rot. Bonds6

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

7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410432) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410432
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Name7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-17-7-9-21(10-8-17)33-28(36)24-16-31-35-26(19-5-4-6-20(30)15-19)25(18(2)32-27(24)35)29(37)34-22-11-13-23(38-3)14-12-22/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)
InChIKeyBFJKXGPMFAGZQL-UHFFFAOYSA-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

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Related Compounds

1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869431
3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53323687
2-[[1-(2-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-N-(4-methoxyphenyl)acetamide
CID 136087043
2-[[1-(2-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 136217455
N~3~-(3-chloro-4-fluorophenyl)-4-ethyl-7-(4-methoxybenzyl)-9-oxo-4,5,6,7,8,9-hexahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-3-carboxamide
CID 16029667
2-chloro-N-{1-[1-(2-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 24817384
N6-(2,4-Dimethylphenyl)-7-(3-methoxyphenyl)-5-methyl-N3-phenyl-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410420
7-(4-Ethylphenyl)-N6-(2-methoxyphenyl)-5-methyl-N3-(4-methylphenyl)-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410430
5-(3-Methoxyphenyl)-7-(4-methoxyphenyl)-N-phenyl-4H,7H-pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 135546936
(2R)-2-[[1-(2-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 136087050

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410432) is 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccc(NC(=O)C2=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn3C2c2cccc(Cl)c2)cc1.
What is the InChIKey of 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is BFJKXGPMFAGZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-17-7-9-21(10-8-17)33-28(36)24-16-31-35-26(19-5-4-6-20(30)15-19)25(18(2)32-27(24)35)29(37)34-22-11-13-23(38-3)14-12-22/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-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 7-(3-chlorophenyl)-6-N-(4-methoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).