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

C20H18N4O6 — CID 2281768

IUPACmethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H18N4O6/c1-12-17(19(26)23(22(12)2)13-8-5-4-6-9-13)21-18(25)16-14(20(27)30-3)10-7-11-15(16)24(28)29/h4-11H,1-3H3,(H,21,25)
InChIKeyIFLKAQFUNFHFOW-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.43
Rot. Bonds5

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

methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate (PubChem CID 2281768) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate
PubChem CID2281768
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Namemethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H18N4O6/c1-12-17(19(26)23(22(12)2)13-8-5-4-6-9-13)21-18(25)16-14(20(27)30-3)10-7-11-15(16)24(28)29/h4-11H,1-3H3,(H,21,25)
InChIKeyIFLKAQFUNFHFOW-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

methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958926
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112759168
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methoxynaphthalene-2-carboxamide
CID 1035119
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23737273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate (CID 2281768) is methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate?
The InChIKey is IFLKAQFUNFHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-12-17(19(26)23(22(12)2)13-8-5-4-6-9-13)21-18(25)16-14(20(27)30-3)10-7-11-15(16)24(28)29/h4-11H,1-3H3,(H,21,25).
What are the key properties of methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate?
methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-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 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate is sourced from PubChem (CID 2281768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).