2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile

C14H15N3O3S — CID 175670365

IUPAC2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile
SMILESCCS(=O)(=O)n1cc(-c2ccc(CC#N)c(OC)c2)cn1
InChIInChI=1S/C14H15N3O3S/c1-3-21(18,19)17-10-13(9-16-17)12-5-4-11(6-7-15)14(8-12)20-2/h4-5,8-10H,3,6H2,1-2H3
InChIKeyDAINSLVDCPBDBX-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile

2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile (PubChem CID 175670365) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile
PubChem CID175670365
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile
SMILESCCS(=O)(=O)n1cc(-c2ccc(CC#N)c(OC)c2)cn1
InChIInChI=1S/C14H15N3O3S/c1-3-21(18,19)17-10-13(9-16-17)12-5-4-11(6-7-15)14(8-12)20-2/h4-5,8-10H,3,6H2,1-2H3
InChIKeyDAINSLVDCPBDBX-UHFFFAOYSA-N
XLogP1.82
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile (CID 175670365) is 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile is CCS(=O)(=O)n1cc(-c2ccc(CC#N)c(OC)c2)cn1.
What is the InChIKey of 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile?
The InChIKey is DAINSLVDCPBDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-21(18,19)17-10-13(9-16-17)12-5-4-11(6-7-15)14(8-12)20-2/h4-5,8-10H,3,6H2,1-2H3.
What are the key properties of 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile?
2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile has a molecular weight of 305.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile is sourced from PubChem (CID 175670365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).