4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile

C12H7BrF3N3O2 — CID 15376317

IUPAC4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCn1nc(-c2cc(O)c(C#N)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C12H7BrF3N3O2/c1-19-11(21-12(15)16)9(13)10(18-19)6-3-8(20)5(4-17)2-7(6)14/h2-3,12,20H,1H3
InChIKeyDPJPKYIGZRPYOF-UHFFFAOYSA-N
MW362.11 g/mol
LogP3.17
Rot. Bonds3

About 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile

4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 15376317) has the molecular formula C12H7BrF3N3O2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID15376317
Molecular FormulaC12H7BrF3N3O2
Molecular Weight362.11 g/mol
Exact Mass360.97
IUPAC Name4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCn1nc(-c2cc(O)c(C#N)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C12H7BrF3N3O2/c1-19-11(21-12(15)16)9(13)10(18-19)6-3-8(20)5(4-17)2-7(6)14/h2-3,12,20H,1H3
InChIKeyDPJPKYIGZRPYOF-UHFFFAOYSA-N
XLogP3.17
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile (CID 15376317) is 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile is Cn1nc(-c2cc(O)c(C#N)cc2F)c(Br)c1OC(F)F.
What is the InChIKey of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is DPJPKYIGZRPYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O2/c1-19-11(21-12(15)16)9(13)10(18-19)6-3-8(20)5(4-17)2-7(6)14/h2-3,12,20H,1H3.
What are the key properties of 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 362.11 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 15376317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).