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

C14H18N6O5 — CID 19551776

IUPACmethyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
SMILESCCC(C(=O)Nc1cn(CC)nc1C(=O)OC)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H18N6O5/c1-4-11(19-7-9(6-15-19)20(23)24)13(21)16-10-8-18(5-2)17-12(10)14(22)25-3/h6-8,11H,4-5H2,1-3H3,(H,16,21)
InChIKeyTUBFSXONVAXJOL-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.38
Rot. Bonds7

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

methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate (PubChem CID 19551776) has the molecular formula C14H18N6O5 and a molecular weight of 350.34 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
PubChem CID19551776
Molecular FormulaC14H18N6O5
Molecular Weight350.34 g/mol
Exact Mass350.13
IUPAC Namemethyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
SMILESCCC(C(=O)Nc1cn(CC)nc1C(=O)OC)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H18N6O5/c1-4-11(19-7-9(6-15-19)20(23)24)13(21)16-10-8-18(5-2)17-12(10)14(22)25-3/h6-8,11H,4-5H2,1-3H3,(H,16,21)
InChIKeyTUBFSXONVAXJOL-UHFFFAOYSA-N
XLogP1.38
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.38
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 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
4-[2-(4-bromopyrazol-1-yl)butanoylamino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19551483
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
N-[3-(diethylamino)propyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551809

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate (CID 19551776) is methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate is CCC(C(=O)Nc1cn(CC)nc1C(=O)OC)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate?
The InChIKey is TUBFSXONVAXJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O5/c1-4-11(19-7-9(6-15-19)20(23)24)13(21)16-10-8-18(5-2)17-12(10)14(22)25-3/h6-8,11H,4-5H2,1-3H3,(H,16,21).
What are the key properties of methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate?
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 19551776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).