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

C25H26N4O5 — CID 136793502

IUPACmethyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c1NC(C)=C(C(=O)Nc1ccccc1C)[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H26N4O5/c1-14-8-6-7-9-18(14)28-24(30)21-15(2)27-23-17(25(31)34-5)13-26-29(23)22(21)16-10-11-19(32-3)20(12-16)33-4/h6-13,22,27H,1-5H3,(H,28,30)/t22-/m0/s1
InChIKeyDRKGJEZZWBKRTL-QFIPXVFZSA-N
MW462.51 g/mol
LogP3.92
Rot. Bonds6

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

methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 136793502) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID136793502
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Namemethyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c1NC(C)=C(C(=O)Nc1ccccc1C)[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H26N4O5/c1-14-8-6-7-9-18(14)28-24(30)21-15(2)27-23-17(25(31)34-5)13-26-29(23)22(21)16-10-11-19(32-3)20(12-16)33-4/h6-13,22,27H,1-5H3,(H,28,30)/t22-/m0/s1
InChIKeyDRKGJEZZWBKRTL-QFIPXVFZSA-N
XLogP3.92
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-7-(3,4-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136680150
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993194
(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
7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825388
6-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551078
(7S)-7-(4-cyanophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136798150
(7S)-6-N-(2-methoxyphenyl)-5-methyl-3-N,7-bis(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674482
7-(3-methoxy-4-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5093262
(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)-6-N-(2-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865067
(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
(7S)-6-N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136674479

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 136793502) is methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2c1NC(C)=C(C(=O)Nc1ccccc1C)[C@@H]2c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DRKGJEZZWBKRTL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-14-8-6-7-9-18(14)28-24(30)21-15(2)27-23-17(25(31)34-5)13-26-29(23)22(21)16-10-11-19(32-3)20(12-16)33-4/h6-13,22,27H,1-5H3,(H,28,30)/t22-/m0/s1.
What are the key properties of methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 136793502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).