(7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

C21H19ClN4O4 — CID 135902018

About (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

(7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135902018) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
• PubChem CID: 135902018
• Molecular Formula: C21H19ClN4O4
• Molecular Weight: 426.86 g/mol
• Exact Mass: 426.11
• IUPAC Name: (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
• SMILES: COc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2cc(OC)ccc2Cl)cc1
• InChI: InChI=1S/C21H19ClN4O4/c1-29-13-5-3-12(4-6-13)15-11-23-26-18(10-19(27)25-20(15)26)21(28)24-17-9-14(30-2)7-8-16(17)22/h3-9,11,18H,10H2,1-2H3,(H,24,28)(H,25,27)/t18-/m1/s1
• InChIKey: JRTJLQQHONBHKH-GOSISDBHSA-N
• XLogP: 3.74
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.86
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The IUPAC name of (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135902018) is (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

What is the SMILES notation for (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The canonical SMILES for (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is COc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2cc(OC)ccc2Cl)cc1.

What is the InChIKey of (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The InChIKey is JRTJLQQHONBHKH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-29-13-5-3-12(4-6-13)15-11-23-26-18(10-19(27)25-20(15)26)21(28)24-17-9-14(30-2)7-8-16(17)22/h3-9,11,18H,10H2,1-2H3,(H,24,28)(H,25,27)/t18-/m1/s1.

What are the key properties of (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

(7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 426.86 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135902018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).