3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C14H11FN6O2 — CID 69137824

IUPAC3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccn(Cc2ccccc2F)n1)c1nn[nH]n1
InChIInChI=1S/C14H11FN6O2/c15-10-4-2-1-3-9(10)8-21-6-5-11(18-21)12(22)7-13(23)14-16-19-20-17-14/h1-7,22H,8H2,(H,16,17,19,20)
InChIKeyIQHJEXXYEMFETI-UHFFFAOYSA-N
MW314.28 g/mol
LogP1.37
Rot. Bonds5

About 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69137824) has the molecular formula C14H11FN6O2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69137824
Molecular FormulaC14H11FN6O2
Molecular Weight314.28 g/mol
Exact Mass314.09
IUPAC Name3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccn(Cc2ccccc2F)n1)c1nn[nH]n1
InChIInChI=1S/C14H11FN6O2/c15-10-4-2-1-3-9(10)8-21-6-5-11(18-21)12(22)7-13(23)14-16-19-20-17-14/h1-7,22H,8H2,(H,16,17,19,20)
InChIKeyIQHJEXXYEMFETI-UHFFFAOYSA-N
XLogP1.37
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69137824) is 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ccn(Cc2ccccc2F)n1)c1nn[nH]n1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is IQHJEXXYEMFETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O2/c15-10-4-2-1-3-9(10)8-21-6-5-11(18-21)12(22)7-13(23)14-16-19-20-17-14/h1-7,22H,8H2,(H,16,17,19,20).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 314.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69137824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).