N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25BrN6O2S — CID 131983094

About N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 131983094) has the molecular formula C22H25BrN6O2S and a molecular weight of 517.45 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 131983094
• Molecular Formula: C22H25BrN6O2S
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CS(C)(C)COCCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cccc(Br)c1
• InChI: InChI=1S/C22H25BrN6O2S/c1-32(2,3)15-31-11-10-28-20(16-6-4-7-17(23)12-16)19(14-26-28)27-22(30)18-13-25-29-9-5-8-24-21(18)29/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,30)
• InChIKey: SRMVRWLMZRHEPQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 131983094) is N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(C)(C)COCCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cccc(Br)c1.

What is the InChIKey of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SRMVRWLMZRHEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O2S/c1-32(2,3)15-31-11-10-28-20(16-6-4-7-17(23)12-16)19(14-26-28)27-22(30)18-13-25-29-9-5-8-24-21(18)29/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,30).

What are the key properties of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 131983094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).