tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate

C28H40N4O3 — CID 46281589

IUPACtert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C28H40N4O3/c1-19-9-13-30(14-10-19)26(33)23-18-29-32(24-8-7-20(2)17-21(24)3)25(23)22-11-15-31(16-12-22)27(34)35-28(4,5)6/h7-8,17-19,22H,9-16H2,1-6H3
InChIKeyMGVYLVPHACTPDX-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281589) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281589
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Nametert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C28H40N4O3/c1-19-9-13-30(14-10-19)26(33)23-18-29-32(24-8-7-20(2)17-21(24)3)25(23)22-11-15-31(16-12-22)27(34)35-28(4,5)6/h7-8,17-19,22H,9-16H2,1-6H3
InChIKeyMGVYLVPHACTPDX-UHFFFAOYSA-N
XLogP5.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280957
dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46281568
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281635
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-(morpholine-4-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281499
tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281528
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280613
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256692
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
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-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256639
tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281378
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281589) is tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(-n2ncc(C(=O)N3CCC(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MGVYLVPHACTPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-19-9-13-30(14-10-19)26(33)23-18-29-32(24-8-7-20(2)17-21(24)3)25(23)22-11-15-31(16-12-22)27(34)35-28(4,5)6/h7-8,17-19,22H,9-16H2,1-6H3.
What are the key properties of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).