5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole

C18H14BrFN2O2 — CID 58527174

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole
SMILESFCCn1nc(-c2cccc(Br)c2)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14BrFN2O2/c19-14-3-1-2-12(8-14)15-10-16(22(21-15)7-6-20)13-4-5-17-18(9-13)24-11-23-17/h1-5,8-10H,6-7,11H2
InChIKeyCTFWCXBGMMZNRQ-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.68
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole

5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole (PubChem CID 58527174) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole
PubChem CID58527174
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole
SMILESFCCn1nc(-c2cccc(Br)c2)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14BrFN2O2/c19-14-3-1-2-12(8-14)15-10-16(22(21-15)7-6-20)13-4-5-17-18(9-13)24-11-23-17/h1-5,8-10H,6-7,11H2
InChIKeyCTFWCXBGMMZNRQ-UHFFFAOYSA-N
XLogP4.68
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole (CID 58527174) is 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole is FCCn1nc(-c2cccc(Br)c2)cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole?
The InChIKey is CTFWCXBGMMZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c19-14-3-1-2-12(8-14)15-10-16(22(21-15)7-6-20)13-4-5-17-18(9-13)24-11-23-17/h1-5,8-10H,6-7,11H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole?
5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole has a molecular weight of 389.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1-(2-fluoroethyl)pyrazole is sourced from PubChem (CID 58527174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).