N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21ClFN7O3 — CID 70496682

About N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 70496682) has the molecular formula C23H21ClFN7O3 and a molecular weight of 497.92 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 70496682
• Molecular Formula: C23H21ClFN7O3
• Molecular Weight: 497.92 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(Cl)cc1-c1nn(C(F)C(=O)NC2CCC2)cc1NC(=O)c1cnn2cccnc12
• InChI: InChI=1S/C23H21ClFN7O3/c1-35-18-7-6-13(24)10-15(18)19-17(12-32(30-19)20(25)23(34)28-14-4-2-5-14)29-22(33)16-11-27-31-9-3-8-26-21(16)31/h3,6-12,14,20H,2,4-5H2,1H3,(H,28,34)(H,29,33)
• InChIKey: WLJRYDAROZEGIO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.92
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 70496682) is N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(Cl)cc1-c1nn(C(F)C(=O)NC2CCC2)cc1NC(=O)c1cnn2cccnc12.

What is the InChIKey of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WLJRYDAROZEGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O3/c1-35-18-7-6-13(24)10-15(18)19-17(12-32(30-19)20(25)23(34)28-14-4-2-5-14)29-22(33)16-11-27-31-9-3-8-26-21(16)31/h3,6-12,14,20H,2,4-5H2,1H3,(H,28,34)(H,29,33).

What are the key properties of N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 497.92 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclobutylamino)-1-fluoro-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 70496682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).