ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate

C15H14N4O4 — CID 2193438

IUPACethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1C(=O)OC
InChIInChI=1S/C15H14N4O4/c1-3-23-15(21)13-12(17)10(8-16)18-19(13)11-7-5-4-6-9(11)14(20)22-2/h4-7H,3,17H2,1-2H3
InChIKeyXECJTWCTFZJGFW-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.29
Rot. Bonds4

About ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate

ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate (PubChem CID 2193438) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate
PubChem CID2193438
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Nameethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1C(=O)OC
InChIInChI=1S/C15H14N4O4/c1-3-23-15(21)13-12(17)10(8-16)18-19(13)11-7-5-4-6-9(11)14(20)22-2/h4-7H,3,17H2,1-2H3
InChIKeyXECJTWCTFZJGFW-UHFFFAOYSA-N
XLogP1.29
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-amino-1-phenyl-1H-pyrazole-3,5-dicarboxylate
CID 892357
Methyl 4-amino-3-cyano-1-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 162667342
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
Methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
CID 134861130
5-Pyrazolecarboxylic acid, 4-(dimethylamino)-1-methyl-3-phenyl-, ethyl ester
CID 5744094
Ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 2726195
Methyl 4-amino-3-cyano-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
CID 162642902
Methyl 4-amino-3-cyano-1-(2-ethynylphenyl)pyrazole-5-carboxylate
CID 162646695
Methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162648251
Methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
CID 162650638
Methyl 4-amino-3-cyano-1-(2-nitrophenyl)pyrazole-5-carboxylate
CID 162656825
Methyl 4-amino-3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162656922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate (CID 2193438) is ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1C(=O)OC.
What is the InChIKey of ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate?
The InChIKey is XECJTWCTFZJGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-3-23-15(21)13-12(17)10(8-16)18-19(13)11-7-5-4-6-9(11)14(20)22-2/h4-7H,3,17H2,1-2H3.
What are the key properties of ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate?
ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-cyano-1-(2-methoxycarbonylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 2193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).