N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C27H28FN4O6PS — CID 171350670

IUPACN-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2F)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIInChI=1S/C27H28FN4O6PS/c1-3-37-39(34,38-4-2)27(19-10-6-5-7-11-19)30-26(33)24-18-25(22-12-8-9-13-23(22)28)32(31-24)20-14-16-21(17-15-20)40(29,35)36/h5-18,27H,3-4H2,1-2H3,(H,30,33)(H2,29,35,36)
InChIKeyCWYSJCXIZMRPEZ-UHFFFAOYSA-N
MW586.58 g/mol
LogP5.02
Rot. Bonds11

About N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 171350670) has the molecular formula C27H28FN4O6PS and a molecular weight of 586.58 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID171350670
Molecular FormulaC27H28FN4O6PS
Molecular Weight586.58 g/mol
Exact Mass586.15
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2F)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIInChI=1S/C27H28FN4O6PS/c1-3-37-39(34,38-4-2)27(19-10-6-5-7-11-19)30-26(33)24-18-25(22-12-8-9-13-23(22)28)32(31-24)20-14-16-21(17-15-20)40(29,35)36/h5-18,27H,3-4H2,1-2H3,(H,30,33)(H2,29,35,36)
InChIKeyCWYSJCXIZMRPEZ-UHFFFAOYSA-N
XLogP5.02
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[diethoxyphosphoryl(phenyl)methyl]-1-(4-sulfamoylphenyl)-5-thiophen-3-ylpyrazole-3-carboxamide
CID 171345118
N-methyl-N-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanamide
CID 67663106
4-[3-(difluoromethyl)-5-(2-methylsulfanylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67743721
2-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 10003065
4-[3-(4-chlorophenyl)-5-(2-methylsulfanylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 54306976
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
5-(4-methoxyphenyl)-N-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315479
4-[1-(4-methoxyphenyl)-3-propanoylpyrazol-5-yl]benzenesulfonamide
CID 162670996
bis[(4-bromophenyl)-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
CID 175023474
N-tert-butyl-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315560
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
CID 175018714

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 171350670) is N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2F)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is CWYSJCXIZMRPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN4O6PS/c1-3-37-39(34,38-4-2)27(19-10-6-5-7-11-19)30-26(33)24-18-25(22-12-8-9-13-23(22)28)32(31-24)20-14-16-21(17-15-20)40(29,35)36/h5-18,27H,3-4H2,1-2H3,(H,30,33)(H2,29,35,36).
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 586.58 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]-5-(2-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171350670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).