ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate

C18H13F3N2O2 — CID 175491386

IUPACethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)cc(F)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H13F3N2O2/c1-2-25-18(24)17-16(11-3-5-12(19)6-4-11)10-23(22-17)15-8-13(20)7-14(21)9-15/h3-10H,2H2,1H3
InChIKeyUKXCKWFQQDMJBB-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.13
Rot. Bonds4

About ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 175491386) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID175491386
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Nameethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)cc(F)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H13F3N2O2/c1-2-25-18(24)17-16(11-3-5-12(19)6-4-11)10-23(22-17)15-8-13(20)7-14(21)9-15/h3-10H,2H2,1H3
InChIKeyUKXCKWFQQDMJBB-UHFFFAOYSA-N
XLogP4.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
CID 12886956
ethyl 1-(4-aminophenyl)-4-phenylpyrazole-3-carboxylate
CID 89330372
ethyl 5-(4-fluorophenyl)-1-methyl-4-oxopyridazine-3-carboxylate
CID 175918303
ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
CID 89464679
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
CID 122522198
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
CID 154672739
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
CID 90957910
1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 163799738

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate (CID 175491386) is ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cc(F)cc(F)c2)cc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is UKXCKWFQQDMJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-2-25-18(24)17-16(11-3-5-12(19)6-4-11)10-23(22-17)15-8-13(20)7-14(21)9-15/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 4.13, 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)-4-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 175491386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).