ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate

C20H18N4O5 — CID 43068785

IUPACethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccccc2Cn2cccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5/c1-2-29-20(26)16-10-15(11-17(12-16)24(27)28)19(25)22-18-7-4-3-6-14(18)13-23-9-5-8-21-23/h3-12H,2,13H2,1H3,(H,22,25)
InChIKeyUUDNVPACKLZIQX-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.27
Rot. Bonds7

About ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate

ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate (PubChem CID 43068785) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
PubChem CID43068785
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Nameethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccccc2Cn2cccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5/c1-2-29-20(26)16-10-15(11-17(12-16)24(27)28)19(25)22-18-7-4-3-6-14(18)13-23-9-5-8-21-23/h3-12H,2,13H2,1H3,(H,22,25)
InChIKeyUUDNVPACKLZIQX-UHFFFAOYSA-N
XLogP3.27
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.27
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

ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 16962876
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 43068749
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]-3-pyrrol-1-ylbenzamide
CID 46427634
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
3-(diethylsulfamoyl)-4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55674283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate (CID 43068785) is ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate is CCOC(=O)c1cc(C(=O)Nc2ccccc2Cn2cccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate?
The InChIKey is UUDNVPACKLZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-2-29-20(26)16-10-15(11-17(12-16)24(27)28)19(25)22-18-7-4-3-6-14(18)13-23-9-5-8-21-23/h3-12H,2,13H2,1H3,(H,22,25).
What are the key properties of ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate?
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate has a molecular weight of 394.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 43068785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).