methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate

C13H12N4O5 — CID 19341428

IUPACmethyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-16-7-9(11(15-16)13(19)22-2)14-12(18)8-5-3-4-6-10(8)17(20)21/h3-7H,1-2H3,(H,14,18)
InChIKeyKNTFNUBVGNMQLO-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.37
Rot. Bonds4

About methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 19341428) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID19341428
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Namemethyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-16-7-9(11(15-16)13(19)22-2)14-12(18)8-5-3-4-6-10(8)17(20)21/h3-7H,1-2H3,(H,14,18)
InChIKeyKNTFNUBVGNMQLO-UHFFFAOYSA-N
XLogP1.37
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.37
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 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
methyl 4-[(2,6-dimethoxybenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341646
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
CID 103733966
N-(1-methyl-4-oxoquinolin-3-yl)-2-nitrobenzamide
CID 53359987
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19411125
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
methyl 1-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19341551
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 103910051
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate (CID 19341428) is methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is KNTFNUBVGNMQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-16-7-9(11(15-16)13(19)22-2)14-12(18)8-5-3-4-6-10(8)17(20)21/h3-7H,1-2H3,(H,14,18).
What are the key properties of methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19341428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).