tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate

C22H30N4O3 — CID 47045246

IUPACtert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(C)n(-c2cccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)c2)n1
InChIInChI=1S/C22H30N4O3/c1-15-12-16(2)26(24-15)19-10-6-9-18(13-19)23-20(27)17-8-7-11-25(14-17)21(28)29-22(3,4)5/h6,9-10,12-13,17H,7-8,11,14H2,1-5H3,(H,23,27)
InChIKeyYHLUYOFDMXPZCR-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 47045246) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID47045246
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(C)n(-c2cccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)c2)n1
InChIInChI=1S/C22H30N4O3/c1-15-12-16(2)26(24-15)19-10-6-9-18(13-19)23-20(27)17-8-7-11-25(14-17)21(28)29-22(3,4)5/h6,9-10,12-13,17H,7-8,11,14H2,1-5H3,(H,23,27)
InChIKeyYHLUYOFDMXPZCR-UHFFFAOYSA-N
XLogP4.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
CID 47045244
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl N-[[1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519049
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405576
tert-butyl 3-[[3-(tert-butylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55438893
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 47045246) is tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate is Cc1cc(C)n(-c2cccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)c2)n1.
What is the InChIKey of tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YHLUYOFDMXPZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-12-16(2)26(24-15)19-10-6-9-18(13-19)23-20(27)17-8-7-11-25(14-17)21(28)29-22(3,4)5/h6,9-10,12-13,17H,7-8,11,14H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 47045246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).