1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H18F3N7O3S — CID 18549309

IUPAC1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1
InChIInChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
InChIKeyOBSWDYLRJXHFOL-UHFFFAOYSA-N
MW529.50 g/mol
LogP3.14
Rot. Bonds6

About 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 18549309) has the molecular formula C23H18F3N7O3S and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID18549309
Molecular FormulaC23H18F3N7O3S
Molecular Weight529.50 g/mol
Exact Mass529.11
IUPAC Name1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1
InChIInChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
InChIKeyOBSWDYLRJXHFOL-UHFFFAOYSA-N
XLogP3.14
TPSA169.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 18549309) is 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OBSWDYLRJXHFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 529.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 18549309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).