N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide

C17H12ClFN4O5S — CID 78894647

IUPACN-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(-c2ccccc2F)n1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O5S/c1-21(29(27,28)11-6-7-12(18)16(10-11)23(25)26)17(24)14-8-9-22(20-14)15-5-3-2-4-13(15)19/h2-10H,1H3
InChIKeyBWJMIIVWXOICER-UHFFFAOYSA-N
MW438.82 g/mol
LogP3.03
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide

N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide (PubChem CID 78894647) has the molecular formula C17H12ClFN4O5S and a molecular weight of 438.82 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide
PubChem CID78894647
Molecular FormulaC17H12ClFN4O5S
Molecular Weight438.82 g/mol
Exact Mass438.02
IUPAC NameN-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(-c2ccccc2F)n1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O5S/c1-21(29(27,28)11-6-7-12(18)16(10-11)23(25)26)17(24)14-8-9-22(20-14)15-5-3-2-4-13(15)19/h2-10H,1H3
InChIKeyBWJMIIVWXOICER-UHFFFAOYSA-N
XLogP3.03
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 53.03
H-Bond Donors ≤ 50
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 N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide (CID 78894647) is N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide is CN(C(=O)c1ccn(-c2ccccc2F)n1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is BWJMIIVWXOICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O5S/c1-21(29(27,28)11-6-7-12(18)16(10-11)23(25)26)17(24)14-8-9-22(20-14)15-5-3-2-4-13(15)19/h2-10H,1H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide?
N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 438.82 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)sulfonyl-1-(2-fluorophenyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78894647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).