tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate

C22H21F4N3O3 — CID 177322428

IUPACtert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Nc2ccc(F)c(OCc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H21F4N3O3/c1-21(2,3)32-20(30)29-18(22(24,25)26)12-19(28-29)27-15-9-10-16(23)17(11-15)31-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyZDKAWUQPDRCNQD-UHFFFAOYSA-N
MW451.42 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate

tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 177322428) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID177322428
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Nametert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Nc2ccc(F)c(OCc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H21F4N3O3/c1-21(2,3)32-20(30)29-18(22(24,25)26)12-19(28-29)27-15-9-10-16(23)17(11-15)31-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyZDKAWUQPDRCNQD-UHFFFAOYSA-N
XLogP6.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate
CID 177322393
tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate
CID 177322438
benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 101178651
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-O-tert-butyl 4-O-methyl (4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-3,4-dicarboxylate
CID 11734468
tert-butyl N-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]carbamate
CID 24753872
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563467
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763
tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782549
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate (CID 177322428) is tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Nc2ccc(F)c(OCc3ccccc3)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is ZDKAWUQPDRCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-21(2,3)32-20(30)29-18(22(24,25)26)12-19(28-29)27-15-9-10-16(23)17(11-15)31-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate?
tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 451.42 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 177322428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).