methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate

C18H20N4O5 — CID 51145863

IUPACmethyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c1-27-18(24)13-9-12(10-15(11-13)22(25)26)17(23)20-16-7-8-19-21(16)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,23)
InChIKeyGMENURVEAFOCAU-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.34
Rot. Bonds5

About methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 51145863) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
PubChem CID51145863
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Namemethyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c1-27-18(24)13-9-12(10-15(11-13)22(25)26)17(23)20-16-7-8-19-21(16)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,23)
InChIKeyGMENURVEAFOCAU-UHFFFAOYSA-N
XLogP3.34
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.34
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

methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
CID 30183319
N-(2-cyclopentylpyrazol-3-yl)-3,4,5-trimethoxybenzamide
CID 8781434
N-(2-cyclohexylpyrazol-3-yl)benzamide
CID 51145839
N-(2-cyclohexylpyrazol-3-yl)-3-methylbenzamide
CID 51145870
N-(2-cyclohexylpyrazol-3-yl)-2-(4-nitrophenoxy)acetamide
CID 78772045
N-(2-cyclohexylpyrazol-3-yl)-4-fluorobenzamide
CID 51145829
N-(2-cyclohexylpyrazol-3-yl)-3-fluoro-4-methylbenzamide
CID 51231002
methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 2226523
N-(2-cyclopentylpyrazol-3-yl)-3-methylsulfonylbenzamide
CID 8890675
3-cyano-N-(2-cyclohexylpyrazol-3-yl)benzamide
CID 51145778
N-(2-cyclopentylpyrazol-3-yl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55429489
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate (CID 51145863) is methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccnn2C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is GMENURVEAFOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-27-18(24)13-9-12(10-15(11-13)22(25)26)17(23)20-16-7-8-19-21(16)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,23).
What are the key properties of methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 51145863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).