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

C12H14N6O5 — CID 19516093

IUPACmethyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(C(=O)OC)n1
InChIInChI=1S/C12H14N6O5/c1-3-16-6-9(11(15-16)12(20)23-2)14-10(19)7-17-5-8(4-13-17)18(21)22/h4-6H,3,7H2,1-2H3,(H,14,19)
InChIKeyMBPBNQAPSUTVML-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.43
Rot. Bonds6

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

methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate (PubChem CID 19516093) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
PubChem CID19516093
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Namemethyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(C(=O)OC)n1
InChIInChI=1S/C12H14N6O5/c1-3-16-6-9(11(15-16)12(20)23-2)14-10(19)7-17-5-8(4-13-17)18(21)22/h4-6H,3,7H2,1-2H3,(H,14,19)
InChIKeyMBPBNQAPSUTVML-UHFFFAOYSA-N
XLogP0.43
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.43
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)butanoylamino]pyrazole-3-carboxylate
CID 19551776
1-ethyl-N-methyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19555657
methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19517919
methyl 4-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19520772
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19515974
methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19557921
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-(4-nitropyrazol-1-yl)-N-(2-propylphenyl)acetamide
CID 31870599
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate (CID 19516093) is methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(C(=O)OC)n1.
What is the InChIKey of methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate?
The InChIKey is MBPBNQAPSUTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c1-3-16-6-9(11(15-16)12(20)23-2)14-10(19)7-17-5-8(4-13-17)18(21)22/h4-6H,3,7H2,1-2H3,(H,14,19).
What are the key properties of methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate?
methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate has a molecular weight of 322.28 g/mol, XLogP of 0.43, 6 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)acetyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19516093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).