3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C24H24ClN7O3S — CID 58628437

IUPAC3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)Nc1ccc(N2CCNCC2)c(NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)c1
InChIInChI=1S/C24H24ClN7O3S/c1-36(34,35)30-18-5-6-22(31-11-8-26-9-12-31)21(14-18)29-24(33)20-7-10-32-23(28-20)19(15-27-32)16-3-2-4-17(25)13-16/h2-7,10,13-15,26,30H,8-9,11-12H2,1H3,(H,29,33)
InChIKeyMMOSEHCGRAXJRJ-UHFFFAOYSA-N
MW526.02 g/mol
LogP3.08
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628437) has the molecular formula C24H24ClN7O3S and a molecular weight of 526.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID58628437
Molecular FormulaC24H24ClN7O3S
Molecular Weight526.02 g/mol
Exact Mass525.13
IUPAC Name3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)Nc1ccc(N2CCNCC2)c(NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)c1
InChIInChI=1S/C24H24ClN7O3S/c1-36(34,35)30-18-5-6-22(31-11-8-26-9-12-31)21(14-18)29-24(33)20-7-10-32-23(28-20)19(15-27-32)16-3-2-4-17(25)13-16/h2-7,10,13-15,26,30H,8-9,11-12H2,1H3,(H,29,33)
InChIKeyMMOSEHCGRAXJRJ-UHFFFAOYSA-N
XLogP3.08
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628437) is 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is CS(=O)(=O)Nc1ccc(N2CCNCC2)c(NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is MMOSEHCGRAXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O3S/c1-36(34,35)30-18-5-6-22(31-11-8-26-9-12-31)21(14-18)29-24(33)20-7-10-32-23(28-20)19(15-27-32)16-3-2-4-17(25)13-16/h2-7,10,13-15,26,30H,8-9,11-12H2,1H3,(H,29,33).
What are the key properties of 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 526.02 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[5-(methanesulfonamido)-2-piperazin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).