ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C25H25N5O6 — CID 136798165

IUPACethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3c(C(N)=O)cnn3[C@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H25N5O6/c1-4-36-25(34)14-5-8-16(9-6-14)29-24(33)20-13(2)28-23-17(22(26)32)12-27-30(23)21(20)15-7-10-18(31)19(11-15)35-3/h5-12,21,28,31H,4H2,1-3H3,(H2,26,32)(H,29,33)/t21-/m0/s1
InChIKeyOWCLWAIMAPOQQP-NRFANRHFSA-N
MW491.50 g/mol
LogP2.80
Rot. Bonds7

About ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 136798165) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID136798165
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Nameethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3c(C(N)=O)cnn3[C@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H25N5O6/c1-4-36-25(34)14-5-8-16(9-6-14)29-24(33)20-13(2)28-23-17(22(26)32)12-27-30(23)21(20)15-7-10-18(31)19(11-15)35-3/h5-12,21,28,31H,4H2,1-3H3,(H2,26,32)(H,29,33)/t21-/m0/s1
InChIKeyOWCLWAIMAPOQQP-NRFANRHFSA-N
XLogP2.80
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(7S)-7-(3-ethoxy-4-hydroxyphenyl)-6-N-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136798163
(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
(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
N-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3160948
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136793502
(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1289989
(7S)-7-(4-cyanophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136798150
(7S)-7-(4-ethylphenyl)-5-methyl-3-N-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136813949
7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805184
(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
6-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-3-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551078
6-N-(4-methoxyphenyl)-5-methyl-3-N-(3-methylphenyl)-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 136798165) is ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3c(C(N)=O)cnn3[C@H]2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is OWCLWAIMAPOQQP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-4-36-25(34)14-5-8-16(9-6-14)29-24(33)20-13(2)28-23-17(22(26)32)12-27-30(23)21(20)15-7-10-18(31)19(11-15)35-3/h5-12,21,28,31H,4H2,1-3H3,(H2,26,32)(H,29,33)/t21-/m0/s1.
What are the key properties of ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 491.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(7S)-3-carbamoyl-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 136798165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).