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

C33H43N5O3 — CID 46280617

IUPACtert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C33H43N5O3/c1-24-11-12-28(21-25(24)2)38-30(27-13-15-37(16-14-27)32(40)41-33(3,4)5)29(22-34-38)31(39)36-19-17-35(18-20-36)23-26-9-7-6-8-10-26/h6-12,21-22,27H,13-20,23H2,1-5H3
InChIKeyPRHPWVZACBFWNY-UHFFFAOYSA-N
MW557.74 g/mol
LogP5.56
Rot. Bonds5

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

tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280617) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280617
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC Nametert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C33H43N5O3/c1-24-11-12-28(21-25(24)2)38-30(27-13-15-37(16-14-27)32(40)41-33(3,4)5)29(22-34-38)31(39)36-19-17-35(18-20-36)23-26-9-7-6-8-10-26/h6-12,21-22,27H,13-20,23H2,1-5H3
InChIKeyPRHPWVZACBFWNY-UHFFFAOYSA-N
XLogP5.56
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280613
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280606
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280998
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-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256639
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061
tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281370
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-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281495
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-(morpholine-4-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281499
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46280617) is tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PRHPWVZACBFWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-24-11-12-28(21-25(24)2)38-30(27-13-15-37(16-14-27)32(40)41-33(3,4)5)29(22-34-38)31(39)36-19-17-35(18-20-36)23-26-9-7-6-8-10-26/h6-12,21-22,27H,13-20,23H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 557.74 g/mol, XLogP of 5.56, 5 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-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).