ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate

C11H14N6O4 — CID 2807429

IUPACethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c([N+](=O)[O-])c(C)nn2C)c1N
InChIInChI=1S/C11H14N6O4/c1-4-21-11(18)7-5-13-16(9(7)12)10-8(17(19)20)6(2)14-15(10)3/h5H,4,12H2,1-3H3
InChIKeyUTKCWORNTOSMAQ-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.58
Rot. Bonds4

About ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate (PubChem CID 2807429) has the molecular formula C11H14N6O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate
PubChem CID2807429
Molecular FormulaC11H14N6O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Nameethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c([N+](=O)[O-])c(C)nn2C)c1N
InChIInChI=1S/C11H14N6O4/c1-4-21-11(18)7-5-13-16(9(7)12)10-8(17(19)20)6(2)14-15(10)3/h5H,4,12H2,1-3H3
InChIKeyUTKCWORNTOSMAQ-UHFFFAOYSA-N
XLogP0.58
TPSA131.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.58
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-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate
CID 75533432
ethyl 5-amino-1-(5,6-dimethylpyrazin-2-yl)pyrazole-4-carboxylate
CID 82192656
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19515846
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 5-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 19562329
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate (CID 2807429) is ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2c([N+](=O)[O-])c(C)nn2C)c1N.
What is the InChIKey of ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate?
The InChIKey is UTKCWORNTOSMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4/c1-4-21-11(18)7-5-13-16(9(7)12)10-8(17(19)20)6(2)14-15(10)3/h5H,4,12H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 2807429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).