ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate

C15H25N3O4S — CID 167744757

IUPACethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCN(Cc2c(C)n[nH]c2C)CC1
InChIInChI=1S/C15H25N3O4S/c1-5-22-14(19)15(23(4,20)21)6-8-18(9-7-15)10-13-11(2)16-17-12(13)3/h5-10H2,1-4H3,(H,16,17)
InChIKeyBDDDXNNZLKOHQM-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.97
Rot. Bonds5

About ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate

ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate (PubChem CID 167744757) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate
PubChem CID167744757
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nameethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCN(Cc2c(C)n[nH]c2C)CC1
InChIInChI=1S/C15H25N3O4S/c1-5-22-14(19)15(23(4,20)21)6-8-18(9-7-15)10-13-11(2)16-17-12(13)3/h5-10H2,1-4H3,(H,16,17)
InChIKeyBDDDXNNZLKOHQM-UHFFFAOYSA-N
XLogP0.97
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide
CID 126838002
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecane
CID 74248039
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 46938519
2-cyclobutyl-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91922333
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
ethyl 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 110695247
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
CID 56752167
7-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922539
[8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91922296

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate (CID 167744757) is ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCN(Cc2c(C)n[nH]c2C)CC1.
What is the InChIKey of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is BDDDXNNZLKOHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-5-22-14(19)15(23(4,20)21)6-8-18(9-7-15)10-13-11(2)16-17-12(13)3/h5-10H2,1-4H3,(H,16,17).
What are the key properties of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate?
ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 167744757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).