5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C27H29ClN8O3S — CID 69178775

IUPAC5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C27H29ClN8O3S/c1-19(18-34-13-15-35(16-14-34)27-30-11-2-12-31-27)32-26(37)24-17-25(20-3-5-21(28)6-4-20)36(33-24)22-7-9-23(10-8-22)40(29,38)39/h2-12,17,19H,13-16,18H2,1H3,(H,32,37)(H2,29,38,39)
InChIKeyDCEQOIAFESJSFI-UHFFFAOYSA-N
MW581.10 g/mol
LogP2.57
Rot. Bonds8

About 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 69178775) has the molecular formula C27H29ClN8O3S and a molecular weight of 581.10 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID69178775
Molecular FormulaC27H29ClN8O3S
Molecular Weight581.10 g/mol
Exact Mass580.18
IUPAC Name5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C27H29ClN8O3S/c1-19(18-34-13-15-35(16-14-34)27-30-11-2-12-31-27)32-26(37)24-17-25(20-3-5-21(28)6-4-20)36(33-24)22-7-9-23(10-8-22)40(29,38)39/h2-12,17,19H,13-16,18H2,1H3,(H,32,37)(H2,29,38,39)
InChIKeyDCEQOIAFESJSFI-UHFFFAOYSA-N
XLogP2.57
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.10
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 69178775) is 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is DCEQOIAFESJSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O3S/c1-19(18-34-13-15-35(16-14-34)27-30-11-2-12-31-27)32-26(37)24-17-25(20-3-5-21(28)6-4-20)36(33-24)22-7-9-23(10-8-22)40(29,38)39/h2-12,17,19H,13-16,18H2,1H3,(H,32,37)(H2,29,38,39).
What are the key properties of 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 581.10 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 69178775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).