N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide

C28H19FN4O4 — CID 1039827

IUPACN-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H19FN4O4/c29-20-11-13-24(14-12-20)37-25-16-21(15-23(17-25)33(35)36)30-28(34)26-18-32(22-9-5-2-6-10-22)31-27(26)19-7-3-1-4-8-19/h1-18H,(H,30,34)
InChIKeyHNWSKTXTHGFROW-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.63
Rot. Bonds7

About N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide

N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 1039827) has the molecular formula C28H19FN4O4 and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID1039827
Molecular FormulaC28H19FN4O4
Molecular Weight494.48 g/mol
Exact Mass494.14
IUPAC NameN-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H19FN4O4/c29-20-11-13-24(14-12-20)37-25-16-21(15-23(17-25)33(35)36)30-28(34)26-18-32(22-9-5-2-6-10-22)31-27(26)19-7-3-1-4-8-19/h1-18H,(H,30,34)
InChIKeyHNWSKTXTHGFROW-UHFFFAOYSA-N
XLogP6.63
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
4-nitrophenyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 1284989
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 2091029
3-(4-fluorophenyl)-N-[(5-nitro-2-furanyl)methylideneamino]-1-phenyl-4-pyrazolecarboxamide
CID 6900123
N-(4-ethoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 7947603
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-methylpyrazole-4-carboxamide
CID 24981924
N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 44530115
N-(4-ethoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 60168111
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
N-(4-ethoxyphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 70692158
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 998916

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 1039827) is N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide is O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is HNWSKTXTHGFROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O4/c29-20-11-13-24(14-12-20)37-25-16-21(15-23(17-25)33(35)36)30-28(34)26-18-32(22-9-5-2-6-10-22)31-27(26)19-7-3-1-4-8-19/h1-18H,(H,30,34).
What are the key properties of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 1039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).