3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol

C16H18N2O2 — CID 103012802

IUPAC3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCc1cnn(C)c1
InChIInChI=1S/C16H18N2O2/c1-13-10-14(4-3-8-19)5-6-16(13)20-9-7-15-11-17-18(2)12-15/h5-6,10-12,19H,7-9H2,1-2H3
InChIKeyJOZOPBKVNWBIFG-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol

3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 103012802) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID103012802
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCc1cnn(C)c1
InChIInChI=1S/C16H18N2O2/c1-13-10-14(4-3-8-19)5-6-16(13)20-9-7-15-11-17-18(2)12-15/h5-6,10-12,19H,7-9H2,1-2H3
InChIKeyJOZOPBKVNWBIFG-UHFFFAOYSA-N
XLogP1.69
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63262710
(1R)-1-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103003602
3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214836
[5-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 103003530
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012849
3-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102878082
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
[4-[2-(1-methylpyrazol-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]methanol
CID 103003528
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol (CID 103012802) is 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCCc1cnn(C)c1.
What is the InChIKey of 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is JOZOPBKVNWBIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-13-10-14(4-3-8-19)5-6-16(13)20-9-7-15-11-17-18(2)12-15/h5-6,10-12,19H,7-9H2,1-2H3.
What are the key properties of 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 270.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 103012802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).