ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate

C14H18N6O5 — CID 19515846

IUPACethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H18N6O5/c1-5-25-14(22)10-6-15-18(4)13(10)16-11(21)7-19-9(3)12(20(23)24)8(2)17-19/h6H,5,7H2,1-4H3,(H,16,21)
InChIKeyNCQATBRJSCXTFF-UHFFFAOYSA-N
MW350.34 g/mol
LogP0.96
Rot. Bonds6

About ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19515846) has the molecular formula C14H18N6O5 and a molecular weight of 350.34 g/mol. Its IUPAC name is ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID19515846
Molecular FormulaC14H18N6O5
Molecular Weight350.34 g/mol
Exact Mass350.13
IUPAC Nameethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H18N6O5/c1-5-25-14(22)10-6-15-18(4)13(10)16-11(21)7-19-9(3)12(20(23)24)8(2)17-19/h6H,5,7H2,1-4H3,(H,16,21)
InChIKeyNCQATBRJSCXTFF-UHFFFAOYSA-N
XLogP0.96
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.96
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

ethyl 5-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 19562329
ethyl 5-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19523225
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541279
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263185
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 115629995
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477093
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 19515846) is ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is NCQATBRJSCXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O5/c1-5-25-14(22)10-6-15-18(4)13(10)16-11(21)7-19-9(3)12(20(23)24)8(2)17-19/h6H,5,7H2,1-4H3,(H,16,21).
What are the key properties of ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19515846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).