ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride

C13H22ClN3O4S — CID 6603580

IUPACethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-5-7-16(8-6-11)21(18,19)12-9(2)14-15-10(12)3;/h11H,4-8H2,1-3H3,(H,14,15);1H
InChIKeySPZVNDCSVPQWHY-UHFFFAOYSA-N
MW351.86 g/mol
LogP1.41
Rot. Bonds4

About ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 6603580) has the molecular formula C13H22ClN3O4S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride
PubChem CID6603580
Molecular FormulaC13H22ClN3O4S
Molecular Weight351.86 g/mol
Exact Mass351.10
IUPAC Nameethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-5-7-16(8-6-11)21(18,19)12-9(2)14-15-10(12)3;/h11H,4-8H2,1-3H3,(H,14,15);1H
InChIKeySPZVNDCSVPQWHY-UHFFFAOYSA-N
XLogP1.41
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride (CID 6603580) is ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.Cl.
What is the InChIKey of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is SPZVNDCSVPQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-5-7-16(8-6-11)21(18,19)12-9(2)14-15-10(12)3;/h11H,4-8H2,1-3H3,(H,14,15);1H.
What are the key properties of ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 6603580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).