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

C13H16N6O5 — CID 19342185

IUPACmethyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2nc([N+](=O)[O-])cc2C)cnn1C
InChIInChI=1S/C13H16N6O5/c1-8-6-10(19(22)23)16-18(8)5-4-11(20)15-9-7-14-17(2)12(9)13(21)24-3/h6-7H,4-5H2,1-3H3,(H,15,20)
InChIKeyCENURKWVVMVUIV-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.65
Rot. Bonds6

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

methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate (PubChem CID 19342185) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
PubChem CID19342185
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Namemethyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2nc([N+](=O)[O-])cc2C)cnn1C
InChIInChI=1S/C13H16N6O5/c1-8-6-10(19(22)23)16-18(8)5-4-11(20)15-9-7-14-17(2)12(9)13(21)24-3/h6-7H,4-5H2,1-3H3,(H,15,20)
InChIKeyCENURKWVVMVUIV-UHFFFAOYSA-N
XLogP0.65
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.65
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

1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19412295
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
methyl 1-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
CID 19585111
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
N-(4-ethoxy-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541775
methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342183
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
CID 19406107
N-(1,5-dimethylpyrazol-4-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557477
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate (CID 19342185) is methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CCn2nc([N+](=O)[O-])cc2C)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
The InChIKey is CENURKWVVMVUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-8-6-10(19(22)23)16-18(8)5-4-11(20)15-9-7-14-17(2)12(9)13(21)24-3/h6-7H,4-5H2,1-3H3,(H,15,20).
What are the key properties of methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate is sourced from PubChem (CID 19342185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).