ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate

C17H18N6O4 — CID 155730451

IUPACethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1
InChIInChI=1S/C15H12N6O4.C2H6/c1-25-15(22)9-2-3-12(18-6-9)20-8-10(7-19-20)11-4-5-17-14(16)13(11)21(23)24;1-2/h2-8H,1H3,(H2,16,17);1-2H3
InChIKeyFDEMYGXPPZJGRY-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.63
Rot. Bonds4

About ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate

ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 155730451) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID155730451
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Nameethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1
InChIInChI=1S/C15H12N6O4.C2H6/c1-25-15(22)9-2-3-12(18-6-9)20-8-10(7-19-20)11-4-5-17-14(16)13(11)21(23)24;1-2/h2-8H,1H3,(H2,16,17);1-2H3
InChIKeyFDEMYGXPPZJGRY-UHFFFAOYSA-N
XLogP2.63
TPSA139.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]propanamide
CID 155357005
[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-(1-methylsulfonylpiperidin-4-yl)methanone;(6-bromo-3-pyridinyl)-(1-methylsulfonylpiperidin-4-yl)methanone;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
CID 167675588
azetidin-1-yl-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]methanone
CID 163211459
1-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-4,4,4-trifluorobutyl]-3-cyclopropylurea;1-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-3-cyclopropylurea;3-nitro-4-(1H-pyrazol-4-yl)pyridin-2-amine
CID 167664797
4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine
CID 155730404
1-[3-(2-amino-3-nitro-4-pyridinyl)phenyl]-2-hydroxyethanone
CID 134432821
6-(4-aminopyrazol-1-yl)pyridine-3-carboxamide
CID 61174850
methyl 5-(4-fluorophenyl)-1-(5-methoxycarbonyl-2-pyridinyl)-6-oxopyridine-3-carboxylate
CID 67337653
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 6-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carboxylate
CID 134258128
6-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 61036048
methyl 6-(2-methyl-5-nitro-3-pyridinyl)pyridine-3-carboxylate
CID 69163144

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate (CID 155730451) is ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate is CC.COC(=O)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.
What is the InChIKey of ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is FDEMYGXPPZJGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O4.C2H6/c1-25-15(22)9-2-3-12(18-6-9)20-8-10(7-19-20)11-4-5-17-14(16)13(11)21(23)24;1-2/h2-8H,1H3,(H2,16,17);1-2H3.
What are the key properties of ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate?
ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155730451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).