2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline

C23H21N3 — CID 22109887

IUPAC2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H21N3/c1-17-22(18(2)26(25-17)16-19-8-4-3-5-9-19)15-14-21-13-12-20-10-6-7-11-23(20)24-21/h3-15H,16H2,1-2H3/b15-14+
InChIKeyRKXNWMOCDRGXBA-CCEZHUSRSA-N
MW339.44 g/mol
LogP5.27
Rot. Bonds4

About 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline

2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline (PubChem CID 22109887) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline
PubChem CID22109887
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H21N3/c1-17-22(18(2)26(25-17)16-19-8-4-3-5-9-19)15-14-21-13-12-20-10-6-7-11-23(20)24-21/h3-15H,16H2,1-2H3/b15-14+
InChIKeyRKXNWMOCDRGXBA-CCEZHUSRSA-N
XLogP5.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium
CID 6489998
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856842
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropan-1-ol
CID 134612814
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
CID 56760721
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
CID 41165001
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4856529
2-[(E)-2-(2-ethoxynaphthalen-1-yl)ethenyl]quinoline
CID 7945989

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline (CID 22109887) is 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline is Cc1nn(Cc2ccccc2)c(C)c1/C=C/c1ccc2ccccc2n1.
What is the InChIKey of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline?
The InChIKey is RKXNWMOCDRGXBA-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H21N3/c1-17-22(18(2)26(25-17)16-19-8-4-3-5-9-19)15-14-21-13-12-20-10-6-7-11-23(20)24-21/h3-15H,16H2,1-2H3/b15-14+.
What are the key properties of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline?
2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline has a molecular weight of 339.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline is sourced from PubChem (CID 22109887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).