ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate

C13H11ClN4O2 — CID 107346828

IUPACethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2C#N)cc1N
InChIInChI=1S/C13H11ClN4O2/c1-2-20-13(19)12-10(16)7-18(17-12)11-5-3-4-9(14)8(11)6-15/h3-5,7H,2,16H2,1H3
InChIKeyFZQCJXMRZSQXLT-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.16
Rot. Bonds3

About ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate

ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate (PubChem CID 107346828) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
PubChem CID107346828
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Nameethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2C#N)cc1N
InChIInChI=1S/C13H11ClN4O2/c1-2-20-13(19)12-10(16)7-18(17-12)11-5-3-4-9(14)8(11)6-15/h3-5,7H,2,16H2,1H3
InChIKeyFZQCJXMRZSQXLT-UHFFFAOYSA-N
XLogP2.16
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 107346848
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ethyl 4-amino-1-(6-carbamoyl-2-pyridinyl)pyrazole-3-carboxylate
CID 107346831
ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
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ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
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ethyl 4-amino-1-quinolin-2-ylpyrazole-3-carboxylate
CID 107346740
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
CID 143045911
ethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-propylpyrrole-2-carboxylate
CID 69080518
ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate (CID 107346828) is ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2C#N)cc1N.
What is the InChIKey of ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate?
The InChIKey is FZQCJXMRZSQXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-2-20-13(19)12-10(16)7-18(17-12)11-5-3-4-9(14)8(11)6-15/h3-5,7H,2,16H2,1H3.
What are the key properties of ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate?
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate has a molecular weight of 290.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107346828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).