tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C28H32F2N4O3 — CID 46281116

IUPACtert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32F2N4O3/c1-5-18-8-6-7-9-23(18)32-26(35)21-17-31-34(24-11-10-20(29)16-22(24)30)25(21)19-12-14-33(15-13-19)27(36)37-28(2,3)4/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,32,35)
InChIKeyOLYNMZAGWRFYHQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.08
Rot. Bonds5

About tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281116) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281116
Molecular FormulaC28H32F2N4O3
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Nametert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32F2N4O3/c1-5-18-8-6-7-9-23(18)32-26(35)21-17-31-34(24-11-10-20(29)16-22(24)30)25(21)19-12-14-33(15-13-19)27(36)37-28(2,3)4/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,32,35)
InChIKeyOLYNMZAGWRFYHQ-UHFFFAOYSA-N
XLogP6.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281147
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281139
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281635
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280998
tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46350628
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281415
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
ethyl 4-[[1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 155901037
tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281116) is tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is CCc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is OLYNMZAGWRFYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-5-18-8-6-7-9-23(18)32-26(35)21-17-31-34(24-11-10-20(29)16-22(24)30)25(21)19-12-14-33(15-13-19)27(36)37-28(2,3)4/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).