1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

C17H19N3O — CID 115991200

IUPAC1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCCc1nn(C)cc1C(O)C1(C#N)CCc2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-15-13(10-20(2)19-15)16(21)17(11-18)9-8-12-6-4-5-7-14(12)17/h4-7,10,16,21H,3,8-9H2,1-2H3
InChIKeyKTXLUICDUXRKGK-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.42
Rot. Bonds3

About 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 115991200) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID115991200
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESCCc1nn(C)cc1C(O)C1(C#N)CCc2ccccc21
InChIInChI=1S/C17H19N3O/c1-3-15-13(10-20(2)19-15)16(21)17(11-18)9-8-12-6-4-5-7-14(12)17/h4-7,10,16,21H,3,8-9H2,1-2H3
InChIKeyKTXLUICDUXRKGK-UHFFFAOYSA-N
XLogP2.42
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125679
1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125115
1-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137373
1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 114867088
[1-(aminomethyl)-2,3-dihydroinden-1-yl]-(1,3-dimethylpyrazol-4-yl)methanol
CID 83095188
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137338
1-[(3,5-difluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 106534478
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79125840
1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136927
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115381485
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 115991200) is 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is CCc1nn(C)cc1C(O)C1(C#N)CCc2ccccc21.
What is the InChIKey of 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is KTXLUICDUXRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-15-13(10-20(2)19-15)16(21)17(11-18)9-8-12-6-4-5-7-14(12)17/h4-7,10,16,21H,3,8-9H2,1-2H3.
What are the key properties of 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 115991200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).