ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate

C18H15ClFN3O4 — CID 136640772

IUPACethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cc(F)cc(Cl)c3O)n2)c1OC
InChIInChI=1S/C18H15ClFN3O4/c1-3-27-18(25)12-9-21-23(17(12)26-2)15-6-4-5-14(22-15)11-7-10(20)8-13(19)16(11)24/h4-9,24H,3H2,1-2H3
InChIKeyYONXVDTYHHJBST-UHFFFAOYSA-N
MW391.79 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate

ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate (PubChem CID 136640772) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate
PubChem CID136640772
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Nameethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cc(F)cc(Cl)c3O)n2)c1OC
InChIInChI=1S/C18H15ClFN3O4/c1-3-27-18(25)12-9-21-23(17(12)26-2)15-6-4-5-14(22-15)11-7-10(20)8-13(19)16(11)24/h4-9,24H,3H2,1-2H3
InChIKeyYONXVDTYHHJBST-UHFFFAOYSA-N
XLogP3.62
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
CID 169196910
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 68869688
4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid
CID 129246933
4-[4-[[7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylic acid
CID 137370778
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647
ethyl 1-[6-[2-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159328
ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
ethyl 1-[6-[2-[(4-carbamothioylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87607206
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
CID 130208546
ethyl 1-[6-(2,3-dihydro-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118627943
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate (CID 136640772) is ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cc(F)cc(Cl)c3O)n2)c1OC.
What is the InChIKey of ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate?
The InChIKey is YONXVDTYHHJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c1-3-27-18(25)12-9-21-23(17(12)26-2)15-6-4-5-14(22-15)11-7-10(20)8-13(19)16(11)24/h4-9,24H,3H2,1-2H3.
What are the key properties of ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate?
ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylate is sourced from PubChem (CID 136640772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).