2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile

C12H8BrF2N3O — CID 167826151

IUPAC2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile
SMILESN#Cc1cc(OCc2ccn(C(F)F)n2)ccc1Br
InChIInChI=1S/C12H8BrF2N3O/c13-11-2-1-10(5-8(11)6-16)19-7-9-3-4-18(17-9)12(14)15/h1-5,12H,7H2
InChIKeyMXZRTJQRPRYJBC-UHFFFAOYSA-N
MW328.12 g/mol
LogP3.49
Rot. Bonds4

About 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile

2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile (PubChem CID 167826151) has the molecular formula C12H8BrF2N3O and a molecular weight of 328.12 g/mol. Its IUPAC name is 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile
PubChem CID167826151
Molecular FormulaC12H8BrF2N3O
Molecular Weight328.12 g/mol
Exact Mass326.98
IUPAC Name2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile
SMILESN#Cc1cc(OCc2ccn(C(F)F)n2)ccc1Br
InChIInChI=1S/C12H8BrF2N3O/c13-11-2-1-10(5-8(11)6-16)19-7-9-3-4-18(17-9)12(14)15/h1-5,12H,7H2
InChIKeyMXZRTJQRPRYJBC-UHFFFAOYSA-N
XLogP3.49
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile (CID 167826151) is 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile is N#Cc1cc(OCc2ccn(C(F)F)n2)ccc1Br.
What is the InChIKey of 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile?
The InChIKey is MXZRTJQRPRYJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O/c13-11-2-1-10(5-8(11)6-16)19-7-9-3-4-18(17-9)12(14)15/h1-5,12H,7H2.
What are the key properties of 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile?
2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile has a molecular weight of 328.12 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 167826151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).