5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole

C12H10BrFN6 — CID 90029193

IUPAC5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole
SMILESCCn1nnc(-c2cnn(-c3ccc(F)cc3)c2Br)n1
InChIInChI=1S/C12H10BrFN6/c1-2-19-17-12(16-18-19)10-7-15-20(11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeySCPMCFBOISYTAV-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.45
Rot. Bonds3

About 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole

5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole (PubChem CID 90029193) has the molecular formula C12H10BrFN6 and a molecular weight of 337.16 g/mol. Its IUPAC name is 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole.

Molecular Properties

Compound Name5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole
PubChem CID90029193
Molecular FormulaC12H10BrFN6
Molecular Weight337.16 g/mol
Exact Mass336.01
IUPAC Name5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole
SMILESCCn1nnc(-c2cnn(-c3ccc(F)cc3)c2Br)n1
InChIInChI=1S/C12H10BrFN6/c1-2-19-17-12(16-18-19)10-7-15-20(11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKeySCPMCFBOISYTAV-UHFFFAOYSA-N
XLogP2.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
The IUPAC name of 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole (CID 90029193) is 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole.
What is the SMILES notation for 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
The canonical SMILES for 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole is CCn1nnc(-c2cnn(-c3ccc(F)cc3)c2Br)n1.
What is the InChIKey of 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
The InChIKey is SCPMCFBOISYTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN6/c1-2-19-17-12(16-18-19)10-7-15-20(11(10)13)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3.
What are the key properties of 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole has a molecular weight of 337.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-2-ethyltetrazole is sourced from PubChem (CID 90029193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).