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

C16H17ClFN3O2 — CID 22309711

IUPACethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C2CCC2)nn(-c2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C16H17ClFN3O2/c1-2-23-16(22)13-14(9-4-3-5-9)20-21(15(13)19)10-6-7-12(18)11(17)8-10/h6-9H,2-5,19H2,1H3
InChIKeyYNRAUVWNLPRSTF-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.69
Rot. Bonds4

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

ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate (PubChem CID 22309711) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate
PubChem CID22309711
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Nameethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C2CCC2)nn(-c2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C16H17ClFN3O2/c1-2-23-16(22)13-14(9-4-3-5-9)20-21(15(13)19)10-6-7-12(18)11(17)8-10/h6-9H,2-5,19H2,1H3
InChIKeyYNRAUVWNLPRSTF-UHFFFAOYSA-N
XLogP3.69
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-3-cyclopentyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22309747
ethyl 5-amino-3-cyclobutyl-1-(2-methoxyphenyl)pyrazole-4-carboxylate
CID 22309705
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 5-amino-3-cyclopentyl-1-methylpyrazole-4-carboxylate
CID 22309729
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
CID 176565653
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809172
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate (CID 22309711) is ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate is CCOC(=O)c1c(C2CCC2)nn(-c2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate?
The InChIKey is YNRAUVWNLPRSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-2-23-16(22)13-14(9-4-3-5-9)20-21(15(13)19)10-6-7-12(18)11(17)8-10/h6-9H,2-5,19H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate?
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate is sourced from PubChem (CID 22309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).