ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate

C21H18F2N2O4 — CID 89464679

IUPACethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cccc(-c2cn(-c3ccc(F)c(F)c3)nc2C(=O)OCC)c1
InChIInChI=1S/C21H18F2N2O4/c1-3-28-20(26)14-7-5-6-13(10-14)16-12-25(24-19(16)21(27)29-4-2)15-8-9-17(22)18(23)11-15/h5-12H,3-4H2,1-2H3
InChIKeyQXPNKNMYCPZTHU-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.17
Rot. Bonds6

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

ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate (PubChem CID 89464679) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
PubChem CID89464679
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Nameethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cccc(-c2cn(-c3ccc(F)c(F)c3)nc2C(=O)OCC)c1
InChIInChI=1S/C21H18F2N2O4/c1-3-28-20(26)14-7-5-6-13(10-14)16-12-25(24-19(16)21(27)29-4-2)15-8-9-17(22)18(23)11-15/h5-12H,3-4H2,1-2H3
InChIKeyQXPNKNMYCPZTHU-UHFFFAOYSA-N
XLogP4.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate (CID 89464679) is ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cccc(-c2cn(-c3ccc(F)c(F)c3)nc2C(=O)OCC)c1.
What is the InChIKey of ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate?
The InChIKey is QXPNKNMYCPZTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-3-28-20(26)14-7-5-6-13(10-14)16-12-25(24-19(16)21(27)29-4-2)15-8-9-17(22)18(23)11-15/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate?
ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 89464679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).