1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide

C17H13FN4O5S — CID 78895599

IUPAC1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccn(-c2ccccc2F)n1
InChIInChI=1S/C17H13FN4O5S/c18-14-3-1-2-4-16(14)21-10-9-15(19-21)17(23)20-28(26,27)11-12-5-7-13(8-6-12)22(24)25/h1-10H,11H2,(H,20,23)
InChIKeyIRBIIKYWRNOVKY-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.18
Rot. Bonds6

About 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide

1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide (PubChem CID 78895599) has the molecular formula C17H13FN4O5S and a molecular weight of 404.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide
PubChem CID78895599
Molecular FormulaC17H13FN4O5S
Molecular Weight404.38 g/mol
Exact Mass404.06
IUPAC Name1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccn(-c2ccccc2F)n1
InChIInChI=1S/C17H13FN4O5S/c18-14-3-1-2-4-16(14)21-10-9-15(19-21)17(23)20-28(26,27)11-12-5-7-13(8-6-12)22(24)25/h1-10H,11H2,(H,20,23)
InChIKeyIRBIIKYWRNOVKY-UHFFFAOYSA-N
XLogP2.18
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide (CID 78895599) is 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide is O=C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccn(-c2ccccc2F)n1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide?
The InChIKey is IRBIIKYWRNOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O5S/c18-14-3-1-2-4-16(14)21-10-9-15(19-21)17(23)20-28(26,27)11-12-5-7-13(8-6-12)22(24)25/h1-10H,11H2,(H,20,23).
What are the key properties of 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide?
1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide has a molecular weight of 404.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(4-nitrophenyl)methylsulfonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 78895599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).