3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole

C17H13FN2O2 — CID 1481699

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole
SMILESFc1cccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H13FN2O2/c18-14-3-1-2-12(8-14)10-20-7-6-15(19-20)13-4-5-16-17(9-13)22-11-21-16/h1-9H,10-11H2
InChIKeyQMQFMDFYNGFSMN-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.47
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole

3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole (PubChem CID 1481699) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole
PubChem CID1481699
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole
SMILESFc1cccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H13FN2O2/c18-14-3-1-2-12(8-14)10-20-7-6-15(19-20)13-4-5-16-17(9-13)22-11-21-16/h1-9H,10-11H2
InChIKeyQMQFMDFYNGFSMN-UHFFFAOYSA-N
XLogP3.47
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole (CID 1481699) is 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole is Fc1cccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole?
The InChIKey is QMQFMDFYNGFSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c18-14-3-1-2-12(8-14)10-20-7-6-15(19-20)13-4-5-16-17(9-13)22-11-21-16/h1-9H,10-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole?
3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole has a molecular weight of 296.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3-fluorophenyl)methyl]pyrazole is sourced from PubChem (CID 1481699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).