3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide

C28H19ClN4O4 — CID 57012967

IUPAC3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)n1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H19ClN4O4/c29-21-8-6-20(7-9-21)27-26(19-4-2-1-3-5-19)18-32(31-27)28(34)30-22-10-14-24(15-11-22)37-25-16-12-23(13-17-25)33(35)36/h1-18H,(H,30,34)
InChIKeyADFWIKLJUYGYTN-UHFFFAOYSA-N
MW510.94 g/mol
LogP7.65
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide

3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide (PubChem CID 57012967) has the molecular formula C28H19ClN4O4 and a molecular weight of 510.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
PubChem CID57012967
Molecular FormulaC28H19ClN4O4
Molecular Weight510.94 g/mol
Exact Mass510.11
IUPAC Name3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)n1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H19ClN4O4/c29-21-8-6-20(7-9-21)27-26(19-4-2-1-3-5-19)18-32(31-27)28(34)30-22-10-14-24(15-11-22)37-25-16-12-23(13-17-25)33(35)36/h1-18H,(H,30,34)
InChIKeyADFWIKLJUYGYTN-UHFFFAOYSA-N
XLogP7.65
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 57.65
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

N-[4-(4-chlorophenoxy)phenyl]-3-(4-fluorophenyl)-4-phenylpyrazole-1-carboxamide
CID 57211760
3-(4-chlorophenyl)-4-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57036576
3-(4-chlorophenyl)-4-phenyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
CID 57078314
3-(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57111578
3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57227443
3,4-bis(4-fluorophenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57265619
3-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57319763
3-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)pyrazole-1-carboxamide
CID 56982754
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57015409
5-(4-chlorophenyl)-4-methyl-N-(4-nitrophenyl)-4-phenyl-3H-pyrazole-2-carboxamide
CID 19852526
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide (CID 57012967) is 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide is O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)n1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
The InChIKey is ADFWIKLJUYGYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O4/c29-21-8-6-20(7-9-21)27-26(19-4-2-1-3-5-19)18-32(31-27)28(34)30-22-10-14-24(15-11-22)37-25-16-12-23(13-17-25)33(35)36/h1-18H,(H,30,34).
What are the key properties of 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide has a molecular weight of 510.94 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide is sourced from PubChem (CID 57012967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).