1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one

C15H17FN2O2 — CID 139944867

IUPAC1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1n[nH]c(C(=O)C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)13(19)12-11(14(20-4)18-17-12)9-5-7-10(16)8-6-9/h5-8H,1-4H3,(H,17,18)
InChIKeySVNNIRFGIQMPAO-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.45
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one

1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 139944867) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID139944867
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1n[nH]c(C(=O)C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)13(19)12-11(14(20-4)18-17-12)9-5-7-10(16)8-6-9/h5-8H,1-4H3,(H,17,18)
InChIKeySVNNIRFGIQMPAO-UHFFFAOYSA-N
XLogP3.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one (CID 139944867) is 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one is COc1n[nH]c(C(=O)C(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SVNNIRFGIQMPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(2,3)13(19)12-11(14(20-4)18-17-12)9-5-7-10(16)8-6-9/h5-8H,1-4H3,(H,17,18).
What are the key properties of 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 276.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-3-methoxy-1H-pyrazol-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 139944867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).