ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate

C15H13ClF2N2O2 — CID 156648670

IUPACethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
SMILESC=Cc1c(C(=O)OCC)nn(Cc2cc(F)cc(F)c2)c1Cl
InChIInChI=1S/C15H13ClF2N2O2/c1-3-12-13(15(21)22-4-2)19-20(14(12)16)8-9-5-10(17)7-11(18)6-9/h3,5-7H,1,4,8H2,2H3
InChIKeyYZEHFWNHIWBKIA-UHFFFAOYSA-N
MW326.73 g/mol
LogP3.68
Rot. Bonds5

About ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate

ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate (PubChem CID 156648670) has the molecular formula C15H13ClF2N2O2 and a molecular weight of 326.73 g/mol. Its IUPAC name is ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
PubChem CID156648670
Molecular FormulaC15H13ClF2N2O2
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Nameethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
SMILESC=Cc1c(C(=O)OCC)nn(Cc2cc(F)cc(F)c2)c1Cl
InChIInChI=1S/C15H13ClF2N2O2/c1-3-12-13(15(21)22-4-2)19-20(14(12)16)8-9-5-10(17)7-11(18)6-9/h3,5-7H,1,4,8H2,2H3
InChIKeyYZEHFWNHIWBKIA-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-1-[(2,4-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162188
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 5-chloro-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 140938976
ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 175872781
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CID 68811758
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
CID 175407542
ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
CID 175092016
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate (CID 156648670) is ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate is C=Cc1c(C(=O)OCC)nn(Cc2cc(F)cc(F)c2)c1Cl.
What is the InChIKey of ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate?
The InChIKey is YZEHFWNHIWBKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O2/c1-3-12-13(15(21)22-4-2)19-20(14(12)16)8-9-5-10(17)7-11(18)6-9/h3,5-7H,1,4,8H2,2H3.
What are the key properties of ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate?
ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate has a molecular weight of 326.73 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate is sourced from PubChem (CID 156648670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).