ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate

C26H22FN3O3 — CID 46094214

IUPACethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccccc3C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H22FN3O3/c1-3-33-26(32)23-16-24(30(29-23)21-13-11-19(27)12-14-21)18-8-6-9-20(15-18)28-25(31)22-10-5-4-7-17(22)2/h4-16H,3H2,1-2H3,(H,28,31)
InChIKeyXBJLDVPJPPLRSR-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.42
Rot. Bonds6

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

ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 46094214) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID46094214
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccccc3C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H22FN3O3/c1-3-33-26(32)23-16-24(30(29-23)21-13-11-19(27)12-14-21)18-8-6-9-20(15-18)28-25(31)22-10-5-4-7-17(22)2/h4-16H,3H2,1-2H3,(H,28,31)
InChIKeyXBJLDVPJPPLRSR-UHFFFAOYSA-N
XLogP5.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate (CID 46094214) is ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccccc3C)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is XBJLDVPJPPLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-3-33-26(32)23-16-24(30(29-23)21-13-11-19(27)12-14-21)18-8-6-9-20(15-18)28-25(31)22-10-5-4-7-17(22)2/h4-16H,3H2,1-2H3,(H,28,31).
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).