methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate

C12H16N4O6 — CID 174594348

IUPACmethyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate
SMILESCCCC(C=O)Cn1nc(C(=O)OC)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C12H16N4O6/c1-3-4-7(6-17)5-15-10(11(13)18)9(16(20)21)8(14-15)12(19)22-2/h6-7H,3-5H2,1-2H3,(H2,13,18)
InChIKeyQHKQQAUNPUMFLC-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.29
Rot. Bonds8

About methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate

methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate (PubChem CID 174594348) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate
PubChem CID174594348
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Namemethyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate
SMILESCCCC(C=O)Cn1nc(C(=O)OC)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C12H16N4O6/c1-3-4-7(6-17)5-15-10(11(13)18)9(16(20)21)8(14-15)12(19)22-2/h6-7H,3-5H2,1-2H3,(H2,13,18)
InChIKeyQHKQQAUNPUMFLC-UHFFFAOYSA-N
XLogP0.29
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-carbamoyl-4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 58935634
methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
CID 10060546
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
CID 174772195
methyl 4-amino-5-carbamoyl-1-(4-oxobutyl)pyrazole-3-carboxylate
CID 89250084
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
3-formylhexyl propanoate
CID 123908121
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
3-formylhexyl acetate
CID 88900072
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
CID 66012853

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate (CID 174594348) is methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate is CCCC(C=O)Cn1nc(C(=O)OC)c([N+](=O)[O-])c1C(N)=O.
What is the InChIKey of methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate?
The InChIKey is QHKQQAUNPUMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O6/c1-3-4-7(6-17)5-15-10(11(13)18)9(16(20)21)8(14-15)12(19)22-2/h6-7H,3-5H2,1-2H3,(H2,13,18).
What are the key properties of methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate?
methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-1-(2-formylpentyl)-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 174594348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).