3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid

C21H18N4O5 — CID 135901980

IUPAC3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H18N4O5/c1-30-15-7-5-12(6-8-15)16-11-22-25-17(10-18(26)24-19(16)25)20(27)23-14-4-2-3-13(9-14)21(28)29/h2-9,11,17H,10H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t17-/m1/s1
InChIKeyQIFFVENFVVHJJB-QGZVFWFLSA-N
MW406.40 g/mol
LogP2.78
Rot. Bonds5

About 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid

3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid (PubChem CID 135901980) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid
PubChem CID135901980
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H18N4O5/c1-30-15-7-5-12(6-8-15)16-11-22-25-17(10-18(26)24-19(16)25)20(27)23-14-4-2-3-13(9-14)21(28)29/h2-9,11,17H,10H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t17-/m1/s1
InChIKeyQIFFVENFVVHJJB-QGZVFWFLSA-N
XLogP2.78
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid (CID 135901980) is 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid is COc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid?
The InChIKey is QIFFVENFVVHJJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-30-15-7-5-12(6-8-15)16-11-22-25-17(10-18(26)24-19(16)25)20(27)23-14-4-2-3-13(9-14)21(28)29/h2-9,11,17H,10H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t17-/m1/s1.
What are the key properties of 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid?
3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid has a molecular weight of 406.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 135901980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).