methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate

C12H13N5O4 — CID 114403655

IUPACmethyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
SMILESCCn1cc(Nc2nc(C(=O)OC)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O4/c1-3-16-7-8(6-13-16)14-11-10(17(19)20)5-4-9(15-11)12(18)21-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyWAUSDLPMNNYSPC-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.74
Rot. Bonds5

About methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate

methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate (PubChem CID 114403655) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
PubChem CID114403655
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Namemethyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
SMILESCCn1cc(Nc2nc(C(=O)OC)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O4/c1-3-16-7-8(6-13-16)14-11-10(17(19)20)5-4-9(15-11)12(18)21-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyWAUSDLPMNNYSPC-UHFFFAOYSA-N
XLogP1.74
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.74
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 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
CID 114403475
1-ethyl-N-(3-methoxy-4-nitrophenyl)pyrazol-4-amine
CID 63671776
N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine
CID 81139034
6-methoxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-nitropyridin-2-amine
CID 115321490
6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438375
methyl 4-[(1-ethylpyrazol-4-yl)amino]pyrimidine-2-carboxylate
CID 66285222
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate (CID 114403655) is methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate is CCn1cc(Nc2nc(C(=O)OC)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate?
The InChIKey is WAUSDLPMNNYSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-3-16-7-8(6-13-16)14-11-10(17(19)20)5-4-9(15-11)12(18)21-2/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate?
methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).