methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate

C12H10N4O5 — CID 135408117

IUPACmethyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)cc1
InChIInChI=1S/C12H10N4O5/c1-21-12(18)7-2-4-8(5-3-7)13-11(17)9-6-10(15-14-9)16(19)20/h2-6H,1H3,(H,13,17)(H,14,15)
InChIKeyPEHRVWIULHRTGQ-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate

methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate (PubChem CID 135408117) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
PubChem CID135408117
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)cc1
InChIInChI=1S/C12H10N4O5/c1-21-12(18)7-2-4-8(5-3-7)13-11(17)9-6-10(15-14-9)16(19)20/h2-6H,1H3,(H,13,17)(H,14,15)
InChIKeyPEHRVWIULHRTGQ-UHFFFAOYSA-N
XLogP1.36
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoate
CID 7185953
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
CID 9396061
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
methyl 4-[(6-chloropyridazine-3-carbonyl)amino]benzoate
CID 61041834
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 5-nitro-1H-pyrrole-3-carboxylate
CID 44784920

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate (CID 135408117) is methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)cc1.
What is the InChIKey of methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate?
The InChIKey is PEHRVWIULHRTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-21-12(18)7-2-4-8(5-3-7)13-11(17)9-6-10(15-14-9)16(19)20/h2-6H,1H3,(H,13,17)(H,14,15).
What are the key properties of methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate?
methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate has a molecular weight of 290.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 135408117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).