3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol

C16H18N2O2S — CID 62404649

IUPAC3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CSc2cc(C)nn2C)cc1C#CCO
InChIInChI=1S/C16H18N2O2S/c1-12-9-16(18(2)17-12)21-11-13-6-7-15(20-3)14(10-13)5-4-8-19/h6-7,9-10,19H,8,11H2,1-3H3
InChIKeyVZMJBQNLOXQIDG-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.37
Rot. Bonds4

About 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol

3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 62404649) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
PubChem CID62404649
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CSc2cc(C)nn2C)cc1C#CCO
InChIInChI=1S/C16H18N2O2S/c1-12-9-16(18(2)17-12)21-11-13-6-7-15(20-3)14(10-13)5-4-8-19/h6-7,9-10,19H,8,11H2,1-3H3
InChIKeyVZMJBQNLOXQIDG-UHFFFAOYSA-N
XLogP2.37
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorophenyl]but-3-yn-1-ol
CID 62402353
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 62404831
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
2-amino-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenol
CID 62408210
3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 63120155
3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603642
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
CID 62402351
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol (CID 62404649) is 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(CSc2cc(C)nn2C)cc1C#CCO.
What is the InChIKey of 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is VZMJBQNLOXQIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-9-16(18(2)17-12)21-11-13-6-7-15(20-3)14(10-13)5-4-8-19/h6-7,9-10,19H,8,11H2,1-3H3.
What are the key properties of 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol?
3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 302.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62404649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).