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

C16H22N6O5 — CID 19404570

IUPACpropan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)c(C(=O)OC(C)C)n1
InChIInChI=1S/C16H22N6O5/c1-6-20-8-12(14(19-20)16(24)27-9(2)3)18-15(23)11(5)21-10(4)13(7-17-21)22(25)26/h7-9,11H,6H2,1-5H3,(H,18,23)
InChIKeyQXLMJRNZEOFNKB-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.08
Rot. Bonds7

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

propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate (PubChem CID 19404570) has the molecular formula C16H22N6O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
PubChem CID19404570
Molecular FormulaC16H22N6O5
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Namepropan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)c(C(=O)OC(C)C)n1
InChIInChI=1S/C16H22N6O5/c1-6-20-8-12(14(19-20)16(24)27-9(2)3)18-15(23)11(5)21-10(4)13(7-17-21)22(25)26/h7-9,11H,6H2,1-5H3,(H,18,23)
InChIKeyQXLMJRNZEOFNKB-UHFFFAOYSA-N
XLogP2.08
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.08
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

propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
N-[(1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539198
N-(3-methoxypropyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539270
propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 135733107
propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
CID 19404584
2-(5-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393595
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539280
propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404429
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate (CID 19404570) is propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate is CCn1cc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate?
The InChIKey is QXLMJRNZEOFNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O5/c1-6-20-8-12(14(19-20)16(24)27-9(2)3)18-15(23)11(5)21-10(4)13(7-17-21)22(25)26/h7-9,11H,6H2,1-5H3,(H,18,23).
What are the key properties of propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).