3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol

C16H18N2O2 — CID 63214836

IUPAC3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
SMILESCCn1cc(COc2ccc(C#CCO)cc2C)cn1
InChIInChI=1S/C16H18N2O2/c1-3-18-11-15(10-17-18)12-20-16-7-6-14(5-4-8-19)9-13(16)2/h6-7,9-11,19H,3,8,12H2,1-2H3
InChIKeyXIXMHBDNHAPIFD-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.13
Rot. Bonds4

About 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol

3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol (PubChem CID 63214836) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
PubChem CID63214836
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
SMILESCCn1cc(COc2ccc(C#CCO)cc2C)cn1
InChIInChI=1S/C16H18N2O2/c1-3-18-11-15(10-17-18)12-20-16-7-6-14(5-4-8-19)9-13(16)2/h6-7,9-11,19H,3,8,12H2,1-2H3
InChIKeyXIXMHBDNHAPIFD-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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

4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
CID 63214890
3-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102878082
3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103012802
3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214756
3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55163271
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 62126152
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethylphenyl]methanol
CID 62127449
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol (CID 63214836) is 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol is CCn1cc(COc2ccc(C#CCO)cc2C)cn1.
What is the InChIKey of 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
The InChIKey is XIXMHBDNHAPIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-18-11-15(10-17-18)12-20-16-7-6-14(5-4-8-19)9-13(16)2/h6-7,9-11,19H,3,8,12H2,1-2H3.
What are the key properties of 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol?
3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol has a molecular weight of 270.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63214836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).