N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide

C20H21F2N4O4PS — CID 170347026

IUPACN-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccnn2C)cc(F)c1S(=O)(=O)Nc1cccc(OC(C)(F)P)c1
InChIInChI=1S/C20H21F2N4O4PS/c1-12-9-14(24-19(27)17-7-8-23-26(17)3)11-16(21)18(12)32(28,29)25-13-5-4-6-15(10-13)30-20(2,22)31/h4-11,25H,31H2,1-3H3,(H,24,27)
InChIKeyLDNDJCNHTXQXSR-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.82
Rot. Bonds7

About N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide

N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 170347026) has the molecular formula C20H21F2N4O4PS and a molecular weight of 482.45 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide
PubChem CID170347026
Molecular FormulaC20H21F2N4O4PS
Molecular Weight482.45 g/mol
Exact Mass482.10
IUPAC NameN-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccnn2C)cc(F)c1S(=O)(=O)Nc1cccc(OC(C)(F)P)c1
InChIInChI=1S/C20H21F2N4O4PS/c1-12-9-14(24-19(27)17-7-8-23-26(17)3)11-16(21)18(12)32(28,29)25-13-5-4-6-15(10-13)30-20(2,22)31/h4-11,25H,31H2,1-3H3,(H,24,27)
InChIKeyLDNDJCNHTXQXSR-UHFFFAOYSA-N
XLogP3.82
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-2-methyl-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 169307844
N-[4-[[3-(2-fluoropropan-2-yl)phenyl]sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 170341252
N-[3-methoxy-4-[[4-methyl-3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 169307765
N-[4-[[3-(1-fluoro-1-iodoethyl)phenyl]sulfamoyl]-3-iodophenyl]-2-methylpyrazole-3-carboxamide
CID 170342228
N-[4-[[3-(dimethylamino)phenyl]sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 169307975
N-[3-(cyanomethoxy)phenyl]-2-methylpyrazole-3-carboxamide
CID 62298914
N-(2,6-difluorophenyl)-2-methylpyrazole-3-carboxamide
CID 110467115
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzoate
CID 3565491
N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide
CID 170341301
N-[3-(hydroxymethyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 54898037
N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]-3-methoxyphenyl]-2-methylpyrazole-3-carboxamide
CID 169308128
N-(4-carbamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 6466922

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide (CID 170347026) is N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccnn2C)cc(F)c1S(=O)(=O)Nc1cccc(OC(C)(F)P)c1.
What is the InChIKey of N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is LDNDJCNHTXQXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N4O4PS/c1-12-9-14(24-19(27)17-7-8-23-26(17)3)11-16(21)18(12)32(28,29)25-13-5-4-6-15(10-13)30-20(2,22)31/h4-11,25H,31H2,1-3H3,(H,24,27).
What are the key properties of N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide?
N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 482.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[3-(1-fluoro-1-phosphanylethoxy)phenyl]sulfamoyl]-5-methylphenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 170347026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).