(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H28N4O3 — CID 136836328

IUPAC(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cnn3c2NC(c2ccc(C)cc2)=C[C@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H28N4O3/c1-4-36-24-15-11-22(12-16-24)31-29(34)25-18-30-33-27(21-9-13-23(35-3)14-10-21)17-26(32-28(25)33)20-7-5-19(2)6-8-20/h5-18,27,32H,4H2,1-3H3,(H,31,34)/t27-/m0/s1
InChIKeyMZZWVOVTLLMIJI-MHZLTWQESA-N
MW480.57 g/mol
LogP5.91
Rot. Bonds7

About (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136836328) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136836328
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cnn3c2NC(c2ccc(C)cc2)=C[C@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H28N4O3/c1-4-36-24-15-11-22(12-16-24)31-29(34)25-18-30-33-27(21-9-13-23(35-3)14-10-21)17-26(32-28(25)33)20-7-5-19(2)6-8-20/h5-18,27,32H,4H2,1-3H3,(H,31,34)/t27-/m0/s1
InChIKeyMZZWVOVTLLMIJI-MHZLTWQESA-N
XLogP5.91
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-N-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136823934
5-(4-chlorophenyl)-N-(4-ethoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135548726
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-ethoxyphenyl)-7-(3-methoxyphenyl)-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136680211
(7R)-5-(3-methoxyphenyl)-N-(4-methylphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136680193
(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
(7S)-5-(4-chlorophenyl)-7-(4-methylphenyl)-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136888073
(7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919577
(7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136791580
(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721681
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136836328) is (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOc1ccc(NC(=O)c2cnn3c2NC(c2ccc(C)cc2)=C[C@H]3c2ccc(OC)cc2)cc1.
What is the InChIKey of (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MZZWVOVTLLMIJI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N4O3/c1-4-36-24-15-11-22(12-16-24)31-29(34)25-18-30-33-27(21-9-13-23(35-3)14-10-21)17-26(32-28(25)33)20-7-5-19(2)6-8-20/h5-18,27,32H,4H2,1-3H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).