benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

C24H17F4N3O3 — CID 170052019

IUPACbenzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc(-c2cc(C(=O)OCc3ccccc3)nn2-c2cncc(F)c2)c1
InChIInChI=1S/C24H17F4N3O3/c1-15-7-17(9-20(8-15)34-24(26,27)28)22-11-21(23(32)33-14-16-5-3-2-4-6-16)30-31(22)19-10-18(25)12-29-13-19/h2-13H,14H2,1H3
InChIKeyPYYLYZABZAVLNS-UHFFFAOYSA-N
MW471.41 g/mol
LogP5.64
Rot. Bonds6

About benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 170052019) has the molecular formula C24H17F4N3O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
PubChem CID170052019
Molecular FormulaC24H17F4N3O3
Molecular Weight471.41 g/mol
Exact Mass471.12
IUPAC Namebenzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc(-c2cc(C(=O)OCc3ccccc3)nn2-c2cncc(F)c2)c1
InChIInChI=1S/C24H17F4N3O3/c1-15-7-17(9-20(8-15)34-24(26,27)28)22-11-21(23(32)33-14-16-5-3-2-4-6-16)30-31(22)19-10-18(25)12-29-13-19/h2-13H,14H2,1H3
InChIKeyPYYLYZABZAVLNS-UHFFFAOYSA-N
XLogP5.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 118209184
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656
ethyl 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 118209253
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
CID 142411152
N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pyrazol-3-yl]formamide
CID 167158085
ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143530
4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574646
2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
CID 22171107
[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
CID 86574477

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (CID 170052019) is benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is Cc1cc(OC(F)(F)F)cc(-c2cc(C(=O)OCc3ccccc3)nn2-c2cncc(F)c2)c1.
What is the InChIKey of benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is PYYLYZABZAVLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3/c1-15-7-17(9-20(8-15)34-24(26,27)28)22-11-21(23(32)33-14-16-5-3-2-4-6-16)30-31(22)19-10-18(25)12-29-13-19/h2-13H,14H2,1H3.
What are the key properties of benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 471.41 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 170052019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).