ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate

C22H22N4O5 — CID 46613025

IUPACethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O5/c1-4-31-22(28)17-10-16(11-19(12-17)26(29)30)21(27)23-13-20-14(2)24-25(15(20)3)18-8-6-5-7-9-18/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyJKJWGRBNWBOYHE-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.50
Rot. Bonds7

About ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate

ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate (PubChem CID 46613025) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
PubChem CID46613025
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O5/c1-4-31-22(28)17-10-16(11-19(12-17)26(29)30)21(27)23-13-20-14(2)24-25(15(20)3)18-8-6-5-7-9-18/h5-12H,4,13H2,1-3H3,(H,23,27)
InChIKeyJKJWGRBNWBOYHE-UHFFFAOYSA-N
XLogP3.50
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.50
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

N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 134013897
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9140514
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 25106305
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoro-4-methylbenzamide
CID 8531507
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24516009
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
CID 84760313
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19459474

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate (CID 46613025) is ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is JKJWGRBNWBOYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-4-31-22(28)17-10-16(11-19(12-17)26(29)30)21(27)23-13-20-14(2)24-25(15(20)3)18-8-6-5-7-9-18/h5-12H,4,13H2,1-3H3,(H,23,27).
What are the key properties of ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 422.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46613025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).