(7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H27ClN4O4 — CID 136791571

IUPAC(7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@@H]2C=C(c3ccc(C)cc3)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c(OC)c1OC
InChIInChI=1S/C29H27ClN4O4/c1-17-5-7-18(8-6-17)23-15-24(21-13-14-25(36-2)27(38-4)26(21)37-3)34-28(33-23)22(16-31-34)29(35)32-20-11-9-19(30)10-12-20/h5-16,24,33H,1-4H3,(H,32,35)/t24-/m0/s1
InChIKeyCMKUXAPOCLEGLA-DEOSSOPVSA-N
MW531.01 g/mol
LogP6.18
Rot. Bonds7

About (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136791571) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136791571
Molecular FormulaC29H27ClN4O4
Molecular Weight531.01 g/mol
Exact Mass530.17
IUPAC Name(7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@@H]2C=C(c3ccc(C)cc3)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c(OC)c1OC
InChIInChI=1S/C29H27ClN4O4/c1-17-5-7-18(8-6-17)23-15-24(21-13-14-25(36-2)27(38-4)26(21)37-3)34-28(33-23)22(16-31-34)29(35)32-20-11-9-19(30)10-12-20/h5-16,24,33H,1-4H3,(H,32,35)/t24-/m0/s1
InChIKeyCMKUXAPOCLEGLA-DEOSSOPVSA-N
XLogP6.18
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-5-(4-chlorophenyl)-N-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136680197
N-(4-ethoxyphenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135548746
(7R)-N-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136791566
(7S)-5-(4-chlorophenyl)-7-(4-methylphenyl)-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136888073
7-(2-fluorophenyl)-N,5-bis(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135551178
(7R)-7-(2,3-dimethoxyphenyl)-N-(4-ethoxyphenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136791592
(7S)-7-(2,3-dimethoxyphenyl)-N-(4-ethoxyphenyl)-5-(4-ethylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136915831
7-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135551174
7-(2-fluorophenyl)-5-(3-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135437070
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919509
5-(4-ethylphenyl)-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135548709
(7R)-5-(3-methoxyphenyl)-N-(4-methylphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136680193

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136791571) is (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc([C@@H]2C=C(c3ccc(C)cc3)Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)c(OC)c1OC.
What is the InChIKey of (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CMKUXAPOCLEGLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-17-5-7-18(8-6-17)23-15-24(21-13-14-25(36-2)27(38-4)26(21)37-3)34-28(33-23)22(16-31-34)29(35)32-20-11-9-19(30)10-12-20/h5-16,24,33H,1-4H3,(H,32,35)/t24-/m0/s1.
What are the key properties of (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 531.01 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136791571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).