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

C27H31FN4O3 — CID 46253477

IUPACtert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-18-5-11-22(12-6-18)32-24(19-13-15-31(16-14-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-9-7-20(28)8-10-21/h5-12,17,19H,13-16H2,1-4H3,(H,30,33)
InChIKeyKWJJKGLULRUYQC-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.69
Rot. Bonds4

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

tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46253477) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46253477
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Nametert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-18-5-11-22(12-6-18)32-24(19-13-15-31(16-14-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-9-7-20(28)8-10-21/h5-12,17,19H,13-16H2,1-4H3,(H,30,33)
InChIKeyKWJJKGLULRUYQC-UHFFFAOYSA-N
XLogP5.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
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-(cyanomethyl)phenyl]carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280945
tert-butyl 4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281451
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
tert-butyl 4-[1-(4-fluorophenyl)-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281432
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281415
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46253477) is tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is KWJJKGLULRUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18-5-11-22(12-6-18)32-24(19-13-15-31(16-14-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-9-7-20(28)8-10-21/h5-12,17,19H,13-16H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).