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

C30H29N5O4 — CID 136674504

IUPAC(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1OC
InChIInChI=1S/C30H29N5O4/c1-18-13-15-21(16-14-18)33-29(36)23-17-31-35-26(22-11-8-12-24(38-3)27(22)39-4)25(19(2)32-28(23)35)30(37)34-20-9-6-5-7-10-20/h5-17,26,32H,1-4H3,(H,33,36)(H,34,37)/t26-/m0/s1
InChIKeyZFVKSUQVYUXYNW-SANMLTNESA-N
MW523.59 g/mol
LogP5.39
Rot. Bonds7

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

(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136674504) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID136674504
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1OC
InChIInChI=1S/C30H29N5O4/c1-18-13-15-21(16-14-18)33-29(36)23-17-31-35-26(22-11-8-12-24(38-3)27(22)39-4)25(19(2)32-28(23)35)30(37)34-20-9-6-5-7-10-20/h5-17,26,32H,1-4H3,(H,33,36)(H,34,37)/t26-/m0/s1
InChIKeyZFVKSUQVYUXYNW-SANMLTNESA-N
XLogP5.39
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
(7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680147
(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
7-(2,3-dimethoxyphenyl)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135889951
7-(2,3-dimethoxyphenyl)-6-N-(2,4-dimethylphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135410426
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551160
(7R)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-3-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865089
(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
(7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136768204
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
6-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551078

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of (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) is (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1OC.
What is the InChIKey of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is ZFVKSUQVYUXYNW-SANMLTNESA-N. The full InChI is InChI=1S/C30H29N5O4/c1-18-13-15-21(16-14-18)33-29(36)23-17-31-35-26(22-11-8-12-24(38-3)27(22)39-4)25(19(2)32-28(23)35)30(37)34-20-9-6-5-7-10-20/h5-17,26,32H,1-4H3,(H,33,36)(H,34,37)/t26-/m0/s1.
What are the key properties of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 523.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136674504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).