methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate

C16H16N4O5 — CID 47074585

IUPACmethyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2c3c(nn2C)CCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c1-19-14(12-4-3-5-13(12)18-19)17-15(21)9-6-10(16(22)25-2)8-11(7-9)20(23)24/h6-8H,3-5H2,1-2H3,(H,17,21)
InChIKeyHKTUFXSOQKVQIP-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 47074585) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate
PubChem CID47074585
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Namemethyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2c3c(nn2C)CCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c1-19-14(12-4-3-5-13(12)18-19)17-15(21)9-6-10(16(22)25-2)8-11(7-9)20(23)24/h6-8H,3-5H2,1-2H3,(H,17,21)
InChIKeyHKTUFXSOQKVQIP-UHFFFAOYSA-N
XLogP1.86
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.86
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 4-[(1-acetyl-3-tert-butyl-1H-pyrazol-5-yl)amino]-3-nitrobenzoate
CID 123154186
Methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate
CID 38307499
Methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate
CID 55673490
Ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate
CID 112805827
Methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate
CID 133449622
Methyl 3-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate
CID 133449692
Methyl 3-[[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]-5-nitrobenzoate
CID 133774201
3-(3-{3-[2-(3-Methyl-5-nitro-pyrazol-1-yl)-ethyl]-phenyl}-6-oxo-6H-pyridazin-1-ylmethyl)-benzoic acid methyl ester
CID 122445454
Ethyl 3-(3-ethoxycarbonylphenyl)-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 136456242
Ethyl 3-(3-methoxycarbonylphenyl)-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 136456257
Methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
Methyl 3-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]benzoate
CID 170346293

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate (CID 47074585) is methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2c3c(nn2C)CCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is HKTUFXSOQKVQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-19-14(12-4-3-5-13(12)18-19)17-15(21)9-6-10(16(22)25-2)8-11(7-9)20(23)24/h6-8H,3-5H2,1-2H3,(H,17,21).
What are the key properties of methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 344.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 47074585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).