ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate

C26H21FN2O2 — CID 175238114

IUPACethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nn(-c2ccccc2)c1/C=C/c1ccccc1
InChIInChI=1S/C26H21FN2O2/c1-2-31-26(30)24-23(18-13-19-9-5-3-6-10-19)29(22-11-7-4-8-12-22)28-25(24)20-14-16-21(27)17-15-20/h3-18H,2H2,1H3/b18-13+
InChIKeyQULUCJCJOIFKAK-QGOAFFKASA-N
MW412.46 g/mol
LogP6.03
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate

ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate (PubChem CID 175238114) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate
PubChem CID175238114
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Nameethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nn(-c2ccccc2)c1/C=C/c1ccccc1
InChIInChI=1S/C26H21FN2O2/c1-2-31-26(30)24-23(18-13-19-9-5-3-6-10-19)29(22-11-7-4-8-12-22)28-25(24)20-14-16-21(27)17-15-20/h3-18H,2H2,1H3/b18-13+
InChIKeyQULUCJCJOIFKAK-QGOAFFKASA-N
XLogP6.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
dimethyl 1,3-diphenyl-1H-pyrazole-4,5-dicarboxylate
CID 796636
3-Methyl-1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 775692
methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234270
ethyl 4-benzoyl-1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234273
Ethyl 4-[1-[(4-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451675
Ethyl 4-[1-[(3-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451701

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate (CID 175238114) is ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)nn(-c2ccccc2)c1/C=C/c1ccccc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate?
The InChIKey is QULUCJCJOIFKAK-QGOAFFKASA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-2-31-26(30)24-23(18-13-19-9-5-3-6-10-19)29(22-11-7-4-8-12-22)28-25(24)20-14-16-21(27)17-15-20/h3-18H,2H2,1H3/b18-13+.
What are the key properties of ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate?
ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 175238114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).