N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27ClN6O3S — CID 131983030

About N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 131983030) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 131983030
• Molecular Formula: C23H27ClN6O3S
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.16
• IUPAC Name: N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(Cl)cc1-c1c(NC(=O)c2cnn3cccnc23)cnn1COCCS(C)(C)C
• InChI: InChI=1S/C23H27ClN6O3S/c1-32-20-7-6-16(24)12-17(20)21-19(14-27-30(21)15-33-10-11-34(2,3)4)28-23(31)18-13-26-29-9-5-8-25-22(18)29/h5-9,12-14H,10-11,15H2,1-4H3,(H,28,31)
• InChIKey: LWIMTNGUBOHBEV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 131983030) is N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(Cl)cc1-c1c(NC(=O)c2cnn3cccnc23)cnn1COCCS(C)(C)C.

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

The InChIKey is LWIMTNGUBOHBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-32-20-7-6-16(24)12-17(20)21-19(14-27-30(21)15-33-10-11-34(2,3)4)28-23(31)18-13-26-29-9-5-8-25-22(18)29/h5-9,12-14H,10-11,15H2,1-4H3,(H,28,31).

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

N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 131983030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).