ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate

C13H10ClFN4O2 — CID 82589836

IUPACethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)c(N)c1C#N
InChIInChI=1S/C13H10ClFN4O2/c1-2-21-13(20)11-8(6-16)12(17)19(18-11)7-3-4-10(15)9(14)5-7/h3-5H,2,17H2,1H3
InChIKeyKRSDSILPTLPGKP-UHFFFAOYSA-N
MW308.70 g/mol
LogP2.30
Rot. Bonds3

About ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate

ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate (PubChem CID 82589836) has the molecular formula C13H10ClFN4O2 and a molecular weight of 308.70 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
PubChem CID82589836
Molecular FormulaC13H10ClFN4O2
Molecular Weight308.70 g/mol
Exact Mass308.05
IUPAC Nameethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)c(N)c1C#N
InChIInChI=1S/C13H10ClFN4O2/c1-2-21-13(20)11-8(6-16)12(17)19(18-11)7-3-4-10(15)9(14)5-7/h3-5H,2,17H2,1H3
InChIKeyKRSDSILPTLPGKP-UHFFFAOYSA-N
XLogP2.30
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 5-amino-1-(6-chloropyridazin-3-yl)-4-cyanopyrazole-3-carboxylate
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5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
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methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
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5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
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ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
CID 82589825
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
CID 82589818

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate (CID 82589836) is ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate?
The InChIKey is KRSDSILPTLPGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2/c1-2-21-13(20)11-8(6-16)12(17)19(18-11)7-3-4-10(15)9(14)5-7/h3-5H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate?
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate has a molecular weight of 308.70 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate is sourced from PubChem (CID 82589836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).