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

C28H41N5O3 — CID 46280613

IUPACtert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCN1CCN(C(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C28H41N5O3/c1-7-30-14-16-31(17-15-30)26(34)24-19-29-33(23-9-8-20(2)21(3)18-23)25(24)22-10-12-32(13-11-22)27(35)36-28(4,5)6/h8-9,18-19,22H,7,10-17H2,1-6H3
InChIKeyITOFPRBXCQEQSZ-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.38
Rot. Bonds4

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

tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280613) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280613
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Nametert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCN1CCN(C(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C28H41N5O3/c1-7-30-14-16-31(17-15-30)26(34)24-19-29-33(23-9-8-20(2)21(3)18-23)25(24)22-10-12-32(13-11-22)27(35)36-28(4,5)6/h8-9,18-19,22H,7,10-17H2,1-6H3
InChIKeyITOFPRBXCQEQSZ-UHFFFAOYSA-N
XLogP4.38
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[4-(4-benzylpiperazine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280617
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280606
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-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280998
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-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284
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-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281589
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46280613) is tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate is CCN1CCN(C(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ITOFPRBXCQEQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-7-30-14-16-31(17-15-30)26(34)24-19-29-33(23-9-8-20(2)21(3)18-23)25(24)22-10-12-32(13-11-22)27(35)36-28(4,5)6/h8-9,18-19,22H,7,10-17H2,1-6H3.
What are the key properties of tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 495.67 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).