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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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).