4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol

C15H14ClFN2O — CID 79710256

IUPAC4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCc1c(Cl)cnn1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H14ClFN2O/c1-11-15(16)9-18-19(11)10-13-6-12(4-2-3-5-20)7-14(17)8-13/h6-9,20H,3,5,10H2,1H3
InChIKeyMSMVCTUTMYAXCP-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.77
Rot. Bonds3

About 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79710256) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79710256
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCc1c(Cl)cnn1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H14ClFN2O/c1-11-15(16)9-18-19(11)10-13-6-12(4-2-3-5-20)7-14(17)8-13/h6-9,20H,3,5,10H2,1H3
InChIKeyMSMVCTUTMYAXCP-UHFFFAOYSA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.77
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 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 79710256) is 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol is Cc1c(Cl)cnn1Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is MSMVCTUTMYAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c1-11-15(16)9-18-19(11)10-13-6-12(4-2-3-5-20)7-14(17)8-13/h6-9,20H,3,5,10H2,1H3.
What are the key properties of 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 292.74 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79710256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).