methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate

C15H20N6O5 — CID 19557921

IUPACmethyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OC)n1
InChIInChI=1S/C15H20N6O5/c1-5-19-8-11(13(18-19)15(23)26-4)16-12(22)6-7-20-10(3)14(21(24)25)9(2)17-20/h8H,5-7H2,1-4H3,(H,16,22)
InChIKeyDEDOZSHJCYZHSU-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.44
Rot. Bonds7

About methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate

methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19557921) has the molecular formula C15H20N6O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19557921
Molecular FormulaC15H20N6O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Namemethyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OC)n1
InChIInChI=1S/C15H20N6O5/c1-5-19-8-11(13(18-19)15(23)26-4)16-12(22)6-7-20-10(3)14(21(24)25)9(2)17-20/h8H,5-7H2,1-4H3,(H,16,22)
InChIKeyDEDOZSHJCYZHSU-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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

methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19551888
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093
1-ethyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539887
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
methyl 1-ethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19281718
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
1-ethyl-N-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539981
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557852

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate (CID 19557921) is methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is DEDOZSHJCYZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5/c1-5-19-8-11(13(18-19)15(23)26-4)16-12(22)6-7-20-10(3)14(21(24)25)9(2)17-20/h8H,5-7H2,1-4H3,(H,16,22).
What are the key properties of methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19557921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).