N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H31N5O5S — CID 53134702

About N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 53134702) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 53134702
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1cc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc(OC)c1
• InChI: InChI=1S/C28H31N5O5S/c1-17-8-9-20(13-24(17)39(35,36)32-10-6-7-11-32)25-26(31-33-19(3)12-18(2)29-27(25)33)28(34)30-21-14-22(37-4)16-23(15-21)38-5/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,30,34)
• InChIKey: KKXXKAFJFORUIT-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 53134702) is N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc(OC)c1.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is KKXXKAFJFORUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-17-8-9-20(13-24(17)39(35,36)32-10-6-7-11-32)25-26(31-33-19(3)12-18(2)29-27(25)33)28(34)30-21-14-22(37-4)16-23(15-21)38-5/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,30,34).

What are the key properties of N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 53134702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).