ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate

C13H12F2N2O2 — CID 175872781

IUPACethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H12F2N2O2/c1-2-19-13(18)12-3-4-17(16-12)8-9-5-10(14)7-11(15)6-9/h3-7H,2,8H2,1H3
InChIKeySFMDKSHOGDTAPN-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.39
Rot. Bonds4

About ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 175872781) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID175872781
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H12F2N2O2/c1-2-19-13(18)12-3-4-17(16-12)8-9-5-10(14)7-11(15)6-9/h3-7H,2,8H2,1H3
InChIKeySFMDKSHOGDTAPN-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 1-(1,3-dioxol-2-ylmethyl)pyrazole-3-carboxylate
CID 178070198
ethyl 1-[(2-phenoxyphenyl)methyl]pyrazole-3-carboxylate
CID 58083572
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127
ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
CID 156648670
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-(4-methyl-2-pyridinyl)pyrazole-3-carboxylate
CID 125453403
ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate
CID 68811758
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 1-(2-methylbutan-2-yl)pyrazole-3-carboxylate
CID 139319900

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate (CID 175872781) is ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is SFMDKSHOGDTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-2-19-13(18)12-3-4-17(16-12)8-9-5-10(14)7-11(15)6-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 175872781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).