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

C14H13FN2O — CID 54970095

IUPAC3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cnn(Cc2ccc(C#CCO)cc2F)c1
InChIInChI=1S/C14H13FN2O/c1-11-8-16-17(9-11)10-13-5-4-12(3-2-6-18)7-14(13)15/h4-5,7-9,18H,6,10H2,1H3
InChIKeyHKZIXPGAKCSRNK-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.72
Rot. Bonds2

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

3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54970095) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID54970095
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cnn(Cc2ccc(C#CCO)cc2F)c1
InChIInChI=1S/C14H13FN2O/c1-11-8-16-17(9-11)10-13-5-4-12(3-2-6-18)7-14(13)15/h4-5,7-9,18H,6,10H2,1H3
InChIKeyHKZIXPGAKCSRNK-UHFFFAOYSA-N
XLogP1.72
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 62142099
3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 82698861
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310494
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603667
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970196
3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
CID 102665656
3-[3-fluoro-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 102789146
3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 62404831

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 54970095) is 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is Cc1cnn(Cc2ccc(C#CCO)cc2F)c1.
What is the InChIKey of 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is HKZIXPGAKCSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-11-8-16-17(9-11)10-13-5-4-12(3-2-6-18)7-14(13)15/h4-5,7-9,18H,6,10H2,1H3.
What are the key properties of 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 244.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54970095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).