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

C13H16N6O5 — CID 19342217

IUPACmethyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)cnn1C
InChIInChI=1S/C13H16N6O5/c1-7-10(19(22)23)6-18(16-7)8(2)12(20)15-9-5-14-17(3)11(9)13(21)24-4/h5-6,8H,1-4H3,(H,15,20)
InChIKeyCXXCDMIJXCDWFR-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.82
Rot. Bonds5

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

methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate (PubChem CID 19342217) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
PubChem CID19342217
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Namemethyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)cnn1C
InChIInChI=1S/C13H16N6O5/c1-7-10(19(22)23)6-18(16-7)8(2)12(20)15-9-5-14-17(3)11(9)13(21)24-4/h5-6,8H,1-4H3,(H,15,20)
InChIKeyCXXCDMIJXCDWFR-UHFFFAOYSA-N
XLogP0.82
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.82
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-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
CID 19585111
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19469043
N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19533250
(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
2-(3-methyl-4-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19533089
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533289
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 4771380
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
N-(1-methylbenzimidazol-2-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533055

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate (CID 19342217) is methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
The InChIKey is CXXCDMIJXCDWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-7-10(19(22)23)6-18(16-7)8(2)12(20)15-9-5-14-17(3)11(9)13(21)24-4/h5-6,8H,1-4H3,(H,15,20).
What are the key properties of methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate?
methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate is sourced from PubChem (CID 19342217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).