N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H33N7O3S — CID 123752584

About N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123752584) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123752584
• Molecular Formula: C30H33N7O3S
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1=CCC(n2nc(C3CCCN(Cc4ccc(S(C)(=O)=O)cc4)C3)cc2NC(=O)c2cnn3cccnc23)C=C1
• InChI: InChI=1S/C30H33N7O3S/c1-21-6-10-24(11-7-21)37-28(33-30(38)26-18-32-36-16-4-14-31-29(26)36)17-27(34-37)23-5-3-15-35(20-23)19-22-8-12-25(13-9-22)41(2,39)40/h4,6-10,12-14,16-18,23-24H,3,5,11,15,19-20H2,1-2H3,(H,33,38)
• InChIKey: PQTDZSDCPGTURA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123752584) is N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1=CCC(n2nc(C3CCCN(Cc4ccc(S(C)(=O)=O)cc4)C3)cc2NC(=O)c2cnn3cccnc23)C=C1.

What is the InChIKey of N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PQTDZSDCPGTURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-21-6-10-24(11-7-21)37-28(33-30(38)26-18-32-36-16-4-14-31-29(26)36)17-27(34-37)23-5-3-15-35(20-23)19-22-8-12-25(13-9-22)41(2,39)40/h4,6-10,12-14,16-18,23-24H,3,5,11,15,19-20H2,1-2H3,(H,33,38).

What are the key properties of N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.71 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123752584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).