tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate

C32H33F2N3O3 — CID 177322438

IUPACtert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N(Cc2ccc(F)cc2)c2ccc(F)c(OCc3ccccc3)c2)cc1C1CCC1
InChIInChI=1S/C32H33F2N3O3/c1-32(2,3)40-31(38)37-28(24-10-7-11-24)19-30(35-37)36(20-22-12-14-25(33)15-13-22)26-16-17-27(34)29(18-26)39-21-23-8-5-4-6-9-23/h4-6,8-9,12-19,24H,7,10-11,20-21H2,1-3H3
InChIKeyLRSQJLYUVWQGNN-UHFFFAOYSA-N
MW545.63 g/mol
LogP8.13
Rot. Bonds8

About tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate

tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate (PubChem CID 177322438) has the molecular formula C32H33F2N3O3 and a molecular weight of 545.63 g/mol. Its IUPAC name is tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate
PubChem CID177322438
Molecular FormulaC32H33F2N3O3
Molecular Weight545.63 g/mol
Exact Mass545.25
IUPAC Nametert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N(Cc2ccc(F)cc2)c2ccc(F)c(OCc3ccccc3)c2)cc1C1CCC1
InChIInChI=1S/C32H33F2N3O3/c1-32(2,3)40-31(38)37-28(24-10-7-11-24)19-30(35-37)36(20-22-12-14-25(33)15-13-22)26-16-17-27(34)29(18-26)39-21-23-8-5-4-6-9-23/h4-6,8-9,12-19,24H,7,10-11,20-21H2,1-3H3
InChIKeyLRSQJLYUVWQGNN-UHFFFAOYSA-N
XLogP8.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 58.13
H-Bond Donors ≤ 50
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 3-(4-fluoro-3-phenylmethoxyanilino)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 177322428
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 3-[benzyl-(6-oxo-1H-pyridin-2-yl)amino]-5-phenylpyrazole-1-carboxylate
CID 177322471
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate
CID 166558949
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate (CID 177322438) is tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N(Cc2ccc(F)cc2)c2ccc(F)c(OCc3ccccc3)c2)cc1C1CCC1.
What is the InChIKey of tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate?
The InChIKey is LRSQJLYUVWQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O3/c1-32(2,3)40-31(38)37-28(24-10-7-11-24)19-30(35-37)36(20-22-12-14-25(33)15-13-22)26-16-17-27(34)29(18-26)39-21-23-8-5-4-6-9-23/h4-6,8-9,12-19,24H,7,10-11,20-21H2,1-3H3.
What are the key properties of tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate?
tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate has a molecular weight of 545.63 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclobutyl-3-[4-fluoro-N-[(4-fluorophenyl)methyl]-3-phenylmethoxyanilino]pyrazole-1-carboxylate is sourced from PubChem (CID 177322438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).