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

C27H30F2N4O3 — CID 46281147

IUPACtert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30F2N4O3/c1-17-7-5-6-8-22(17)31-25(34)20-16-30-33(23-10-9-19(28)15-21(23)29)24(20)18-11-13-32(14-12-18)26(35)36-27(2,3)4/h5-10,15-16,18H,11-14H2,1-4H3,(H,31,34)
InChIKeyOQJXTKFCULTFSC-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.83
Rot. Bonds4

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

tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281147) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281147
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccccc1NC(=O)c1cnn(-c2ccc(F)cc2F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30F2N4O3/c1-17-7-5-6-8-22(17)31-25(34)20-16-30-33(23-10-9-19(28)15-21(23)29)24(20)18-11-13-32(14-12-18)26(35)36-27(2,3)4/h5-10,15-16,18H,11-14H2,1-4H3,(H,31,34)
InChIKeyOQJXTKFCULTFSC-UHFFFAOYSA-N
XLogP5.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281116
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281139
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
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-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256692
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256639
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46350628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281147) is tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccccc1NC(=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-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is OQJXTKFCULTFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-17-7-5-6-8-22(17)31-25(34)20-16-30-33(23-10-9-19(28)15-21(23)29)24(20)18-11-13-32(14-12-18)26(35)36-27(2,3)4/h5-10,15-16,18H,11-14H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.83, 4 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-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).