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

C27H26FN3O3 — CID 177322393

IUPACtert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Nc2ccc(F)c(OCc3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-27(2,3)34-26(32)31-23(20-12-8-5-9-13-20)17-25(30-31)29-21-14-15-22(28)24(16-21)33-18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3,(H,29,30)
InChIKeyMLEGBLFJUWQCRS-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.80
Rot. Bonds6

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

tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate (PubChem CID 177322393) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate
PubChem CID177322393
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Nc2ccc(F)c(OCc3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-27(2,3)34-26(32)31-23(20-12-8-5-9-13-20)17-25(30-31)29-21-14-15-22(28)24(16-21)33-18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3,(H,29,30)
InChIKeyMLEGBLFJUWQCRS-UHFFFAOYSA-N
XLogP6.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 177322428
tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate
CID 177322438
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
CID 139434985
tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate
CID 177322471
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-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782476
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
tert-butyl 3-[[4-benzyl-6-[4-(prop-2-ynoylamino)phenyl]-2-pyridinyl]amino]-5-methylpyrazole-1-carboxylate
CID 142752098
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate (CID 177322393) is tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Nc2ccc(F)c(OCc3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate?
The InChIKey is MLEGBLFJUWQCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-27(2,3)34-26(32)31-23(20-12-8-5-9-13-20)17-25(30-31)29-21-14-15-22(28)24(16-21)33-18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate?
tert-butyl 3-(4-fluoro-3-phenylmethoxyanilino)-5-phenylpyrazole-1-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 6.80, 6 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-phenylpyrazole-1-carboxylate is sourced from PubChem (CID 177322393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).