ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate

C25H20N4O5 — CID 1290140

IUPACethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H20N4O5/c1-2-34-25(31)18-8-12-19(13-9-18)26-24(30)22-16-28(20-6-4-3-5-7-20)27-23(22)17-10-14-21(15-11-17)29(32)33/h3-16H,2H2,1H3,(H,26,30)
InChIKeyADDQWUNDYDXFGE-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.88
Rot. Bonds7

About ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate

ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 1290140) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
PubChem CID1290140
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Nameethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H20N4O5/c1-2-34-25(31)18-8-12-19(13-9-18)26-24(30)22-16-28(20-6-4-3-5-7-20)27-23(22)17-10-14-21(15-11-17)29(32)33/h3-16H,2H2,1H3,(H,26,30)
InChIKeyADDQWUNDYDXFGE-UHFFFAOYSA-N
XLogP4.88
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.88
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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Related Compounds

4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
3-({[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287979
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
Ethyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 2369370
4-({[1-(2-cyanoethyl)-3-(4-nitrophenyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2474174
2-(3-nitrophenyl)-2-oxoethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 3134984
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
2-[3-(4-Nitrophenyl)-1-phenylpyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 46934258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (CID 1290140) is ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is ADDQWUNDYDXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-2-34-25(31)18-8-12-19(13-9-18)26-24(30)22-16-28(20-6-4-3-5-7-20)27-23(22)17-10-14-21(15-11-17)29(32)33/h3-16H,2H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 456.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1290140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).