tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

C32H40FN5O3 — CID 46281378

IUPACtert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C
InChIInChI=1S/C32H40FN5O3/c1-22-8-6-11-28(23(22)2)35-16-18-36(19-17-35)30(39)27-21-34-38(26-10-7-9-25(33)20-26)29(27)24-12-14-37(15-13-24)31(40)41-32(3,4)5/h6-11,20-21,24H,12-19H2,1-5H3
InChIKeyAARBXULVPIEVPA-UHFFFAOYSA-N
MW561.70 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281378) has the molecular formula C32H40FN5O3 and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281378
Molecular FormulaC32H40FN5O3
Molecular Weight561.70 g/mol
Exact Mass561.31
IUPAC Nametert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C
InChIInChI=1S/C32H40FN5O3/c1-22-8-6-11-28(23(22)2)35-16-18-36(19-17-35)30(39)27-21-34-38(26-10-7-9-25(33)20-26)29(27)24-12-14-37(15-13-24)31(40)41-32(3,4)5/h6-11,20-21,24H,12-19H2,1-5H3
InChIKeyAARBXULVPIEVPA-UHFFFAOYSA-N
XLogP5.71
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281370
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-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280957
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281495
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281415
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280613
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-(morpholine-4-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281499
tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280617
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281378) is tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C.
What is the InChIKey of tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is AARBXULVPIEVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O3/c1-22-8-6-11-28(23(22)2)35-16-18-36(19-17-35)30(39)27-21-34-38(26-10-7-9-25(33)20-26)29(27)24-12-14-37(15-13-24)31(40)41-32(3,4)5/h6-11,20-21,24H,12-19H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).