2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol

C17H23N3O2 — CID 110906136

IUPAC2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol
SMILESC=CCOc1cccc(NCc2c(C)nn(CCO)c2C)c1
InChIInChI=1S/C17H23N3O2/c1-4-10-22-16-7-5-6-15(11-16)18-12-17-13(2)19-20(8-9-21)14(17)3/h4-7,11,18,21H,1,8-10,12H2,2-3H3
InChIKeyLDSPFMDATYOFRJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.67
Rot. Bonds8

About 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol

2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol (PubChem CID 110906136) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol
PubChem CID110906136
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol
SMILESC=CCOc1cccc(NCc2c(C)nn(CCO)c2C)c1
InChIInChI=1S/C17H23N3O2/c1-4-10-22-16-7-5-6-15(11-16)18-12-17-13(2)19-20(8-9-21)14(17)3/h4-7,11,18,21H,1,8-10,12H2,2-3H3
InChIKeyLDSPFMDATYOFRJ-UHFFFAOYSA-N
XLogP2.67
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-[3,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrazol-1-yl]ethanol
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3-(2-methoxyethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
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2-[3,5-dimethyl-4-[[(6-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]ethanol
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2-[3,5-dimethyl-4-[[(3-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]ethanol
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2-[4-[(4-cyclopentyloxyanilino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110905762
2-[3,5-dimethyl-4-[(4-pyrazol-1-ylanilino)methyl]pyrazol-1-yl]ethanol
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methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate
CID 110017171
2-[3,5-dimethyl-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 110928980
1-(1-hydroxy-2-methylpropan-2-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 111976896
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol (CID 110906136) is 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol is C=CCOc1cccc(NCc2c(C)nn(CCO)c2C)c1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is LDSPFMDATYOFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-10-22-16-7-5-6-15(11-16)18-12-17-13(2)19-20(8-9-21)14(17)3/h4-7,11,18,21H,1,8-10,12H2,2-3H3.
What are the key properties of 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol?
2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 301.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(3-prop-2-enoxyanilino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 110906136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).