methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate

C12H12N4O4 — CID 91058859

IUPACmethyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)[nH]n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c1-7-5-11(15-14-7)13-9-4-3-8(12(17)20-2)6-10(9)16(18)19/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyWLTOCHUUCWQCFL-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.16
Rot. Bonds4

About methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate

methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate (PubChem CID 91058859) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate
PubChem CID91058859
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Namemethyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)[nH]n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c1-7-5-11(15-14-7)13-9-4-3-8(12(17)20-2)6-10(9)16(18)19/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyWLTOCHUUCWQCFL-UHFFFAOYSA-N
XLogP2.16
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.16
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-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
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CID 89007903
CID 89007903
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
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methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
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methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
CID 118238632

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate (CID 91058859) is methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate is COC(=O)c1ccc(Nc2cc(C)[nH]n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate?
The InChIKey is WLTOCHUUCWQCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-5-11(15-14-7)13-9-4-3-8(12(17)20-2)6-10(9)16(18)19/h3-6H,1-2H3,(H2,13,14,15).
What are the key properties of methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate?
methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate has a molecular weight of 276.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate is sourced from PubChem (CID 91058859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).