ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate

C26H22F2N2O3 — CID 155311255

IUPACethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(-c3ccccc3)c(OC(F)F)c(-c3ccccc3)c2)nc1C
InChIInChI=1S/C26H22F2N2O3/c1-3-32-25(31)23-16-30(29-17(23)2)20-14-21(18-10-6-4-7-11-18)24(33-26(27)28)22(15-20)19-12-8-5-9-13-19/h4-16,26H,3H2,1-2H3
InChIKeyQRIMAKJJPFZCHO-UHFFFAOYSA-N
MW448.47 g/mol
LogP6.29
Rot. Bonds7

About ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate

ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate (PubChem CID 155311255) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate
PubChem CID155311255
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Nameethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(-c3ccccc3)c(OC(F)F)c(-c3ccccc3)c2)nc1C
InChIInChI=1S/C26H22F2N2O3/c1-3-32-25(31)23-16-30(29-17(23)2)20-14-21(18-10-6-4-7-11-18)24(33-26(27)28)22(15-20)19-12-8-5-9-13-19/h4-16,26H,3H2,1-2H3
InChIKeyQRIMAKJJPFZCHO-UHFFFAOYSA-N
XLogP6.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
CID 163209376
ethyl 1-ethyl-7-methyl-4-oxo-6-phenyl-1,8-naphthyridine-3-carboxylate
CID 15414746
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
CID 163934460
ethyl 1-(4-aminophenyl)-4-phenylpyrazole-3-carboxylate
CID 89330372
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554
ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
CID 12886956
ethyl 1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 67167942
ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate
CID 134551584

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate (CID 155311255) is ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(-c3ccccc3)c(OC(F)F)c(-c3ccccc3)c2)nc1C.
What is the InChIKey of ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is QRIMAKJJPFZCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-3-32-25(31)23-16-30(29-17(23)2)20-14-21(18-10-6-4-7-11-18)24(33-26(27)28)22(15-20)19-12-8-5-9-13-19/h4-16,26H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate?
ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155311255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).