5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile

C17H19ClN4O3S — CID 72549789

IUPAC5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C17H19ClN4O3S/c1-11-17(12(2)21-20-11)26(23,24)22-7-5-15(6-8-22)25-16-4-3-14(18)9-13(16)10-19/h3-4,9,15H,5-8H2,1-2H3,(H,20,21)
InChIKeyLVAYTVXWKWKIQK-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.78
Rot. Bonds4

About 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile

5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 72549789) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile
PubChem CID72549789
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C17H19ClN4O3S/c1-11-17(12(2)21-20-11)26(23,24)22-7-5-15(6-8-22)25-16-4-3-14(18)9-13(16)10-19/h3-4,9,15H,5-8H2,1-2H3,(H,20,21)
InChIKeyLVAYTVXWKWKIQK-UHFFFAOYSA-N
XLogP2.78
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile (CID 72549789) is 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is LVAYTVXWKWKIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-11-17(12(2)21-20-11)26(23,24)22-7-5-15(6-8-22)25-16-4-3-14(18)9-13(16)10-19/h3-4,9,15H,5-8H2,1-2H3,(H,20,21).
What are the key properties of 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile?
5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 394.88 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 72549789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).