ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate

C15H20N6O5 — CID 19553613

IUPACethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(CC)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H20N6O5/c1-5-11(20-9(3)7-12(18-20)21(24)25)14(22)17-13-10(8-16-19(13)4)15(23)26-6-2/h7-8,11H,5-6H2,1-4H3,(H,17,22)
InChIKeyNDSJKJUELXUQJH-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.60
Rot. Bonds7

About ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate (PubChem CID 19553613) has the molecular formula C15H20N6O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
PubChem CID19553613
Molecular FormulaC15H20N6O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Nameethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(CC)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H20N6O5/c1-5-11(20-9(3)7-12(18-20)21(24)25)14(22)17-13-10(8-16-19(13)4)15(23)26-6-2/h7-8,11H,5-6H2,1-4H3,(H,17,22)
InChIKeyNDSJKJUELXUQJH-UHFFFAOYSA-N
XLogP1.60
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.60
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'}

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Related Compounds

(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
ethyl 5-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 19562329
ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19515846
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263185
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553617
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
2-(5-methyl-3-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]butanamide
CID 19553660
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate (CID 19553613) is ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)C(CC)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate?
The InChIKey is NDSJKJUELXUQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5/c1-5-11(20-9(3)7-12(18-20)21(24)25)14(22)17-13-10(8-16-19(13)4)15(23)26-6-2/h7-8,11H,5-6H2,1-4H3,(H,17,22).
What are the key properties of ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 19553613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).