tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate

C23H33N3O4S — CID 139271269

IUPACtert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
SMILESCCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)cnn1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O4S/c1-6-21-20(18-11-13-25(14-12-18)22(27)30-23(2,3)4)15-24-26(21)16-17-7-9-19(10-8-17)31(5,28)29/h7-10,15,18H,6,11-14,16H2,1-5H3
InChIKeyGWQAFHGUNIFUOV-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 139271269) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID139271269
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Nametert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
SMILESCCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)cnn1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O4S/c1-6-21-20(18-11-13-25(14-12-18)22(27)30-23(2,3)4)15-24-26(21)16-17-7-9-19(10-8-17)31(5,28)29/h7-10,15,18H,6,11-14,16H2,1-5H3
InChIKeyGWQAFHGUNIFUOV-UHFFFAOYSA-N
XLogP4.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
CID 25102997
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
CID 173112101
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 71082660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate (CID 139271269) is tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate is CCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)cnn1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is GWQAFHGUNIFUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-6-21-20(18-11-13-25(14-12-18)22(27)30-23(2,3)4)15-24-26(21)16-17-7-9-19(10-8-17)31(5,28)29/h7-10,15,18H,6,11-14,16H2,1-5H3.
What are the key properties of tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139271269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).