tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate

C21H29N3O5S — CID 129057195

IUPACtert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C2CCN(C(=O)OC(C)(C)C)CC2)c1=O
InChIInChI=1S/C21H29N3O5S/c1-14-18(15-6-8-17(9-7-15)30(5,27)28)22-24(19(14)25)16-10-12-23(13-11-16)20(26)29-21(2,3)4/h6-9,16,22H,10-13H2,1-5H3
InChIKeyXVSOMIUTYNWAAV-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate (PubChem CID 129057195) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate
PubChem CID129057195
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nametert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate
SMILESCc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C2CCN(C(=O)OC(C)(C)C)CC2)c1=O
InChIInChI=1S/C21H29N3O5S/c1-14-18(15-6-8-17(9-7-15)30(5,27)28)22-24(19(14)25)16-10-12-23(13-11-16)20(26)29-21(2,3)4/h6-9,16,22H,10-13H2,1-5H3
InChIKeyXVSOMIUTYNWAAV-UHFFFAOYSA-N
XLogP3.13
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate (CID 129057195) is tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate is Cc1c(-c2ccc(S(C)(=O)=O)cc2)[nH]n(C2CCN(C(=O)OC(C)(C)C)CC2)c1=O.
What is the InChIKey of tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate?
The InChIKey is XVSOMIUTYNWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-14-18(15-6-8-17(9-7-15)30(5,27)28)22-24(19(14)25)16-10-12-23(13-11-16)20(26)29-21(2,3)4/h6-9,16,22H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129057195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).