1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid

C21H20N4O5 — CID 142699357

IUPAC1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid
SMILESCCn1nc(CCc2ccccc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C21H20N4O5/c1-2-24-19(21(27)28)18(17(23-24)12-11-14-7-4-3-5-8-14)22-20(26)15-9-6-10-16(13-15)25(29)30/h3-10,13H,2,11-12H2,1H3,(H,22,26)(H,27,28)
InChIKeyOFTZQCMEEKYIRV-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.55
Rot. Bonds8

About 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid

1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid (PubChem CID 142699357) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid
PubChem CID142699357
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid
SMILESCCn1nc(CCc2ccccc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C21H20N4O5/c1-2-24-19(21(27)28)18(17(23-24)12-11-14-7-4-3-5-8-14)22-20(26)15-9-6-10-16(13-15)25(29)30/h3-10,13H,2,11-12H2,1H3,(H,22,26)(H,27,28)
InChIKeyOFTZQCMEEKYIRV-UHFFFAOYSA-N
XLogP3.55
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)-3-nitrobenzamide
CID 17101128
N-benzyl-3-nitro(11C)benzamide
CID 71606846
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
N-[4-(hydroxymethyl)-2-pyridinyl]-3-nitrobenzamide
CID 82343569

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid (CID 142699357) is 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid is CCn1nc(CCc2ccccc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid?
The InChIKey is OFTZQCMEEKYIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-2-24-19(21(27)28)18(17(23-24)12-11-14-7-4-3-5-8-14)22-20(26)15-9-6-10-16(13-15)25(29)30/h3-10,13H,2,11-12H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid?
1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3-nitrobenzoyl)amino]-3-(2-phenylethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 142699357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).