methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate

C20H18N4O6 — CID 2583203

IUPACmethyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O6/c1-12-17(19(26)23(22(12)2)15-7-5-4-6-8-15)21-18(25)13-9-14(20(27)30-3)11-16(10-13)24(28)29/h4-11H,1-3H3,(H,21,25)
InChIKeyVTGTUCOCQJJNMZ-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 2583203) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
PubChem CID2583203
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Namemethyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O6/c1-12-17(19(26)23(22(12)2)15-7-5-4-6-8-15)21-18(25)13-9-14(20(27)30-3)11-16(10-13)24(28)29/h4-11H,1-3H3,(H,21,25)
InChIKeyVTGTUCOCQJJNMZ-UHFFFAOYSA-N
XLogP2.43
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112759168
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-nitro-1-benzothiophene-2-carboxamide
CID 2971544
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methoxybenzamide
CID 26499954
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 74638618
1-(2-chloro-5-nitrophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23936545
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate (CID 2583203) is methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is VTGTUCOCQJJNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-12-17(19(26)23(22(12)2)15-7-5-4-6-8-15)21-18(25)13-9-14(20(27)30-3)11-16(10-13)24(28)29/h4-11H,1-3H3,(H,21,25).
What are the key properties of methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 410.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2583203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).