4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile

C14H10Cl2FN3O2 — CID 11013282

IUPAC4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile
SMILESCn1nc(-c2c(F)cc(Cl)c3c2CC(CO)O3)c(Cl)c1C#N
InChIInChI=1S/C14H10Cl2FN3O2/c1-20-10(4-18)12(16)13(19-20)11-7-2-6(5-21)22-14(7)8(15)3-9(11)17/h3,6,21H,2,5H2,1H3
InChIKeyHRYVUXNDOYDRJR-UHFFFAOYSA-N
MW342.16 g/mol
LogP2.70
Rot. Bonds2

About 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile

4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile (PubChem CID 11013282) has the molecular formula C14H10Cl2FN3O2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile
PubChem CID11013282
Molecular FormulaC14H10Cl2FN3O2
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile
SMILESCn1nc(-c2c(F)cc(Cl)c3c2CC(CO)O3)c(Cl)c1C#N
InChIInChI=1S/C14H10Cl2FN3O2/c1-20-10(4-18)12(16)13(19-20)11-7-2-6(5-21)22-14(7)8(15)3-9(11)17/h3,6,21H,2,5H2,1H3
InChIKeyHRYVUXNDOYDRJR-UHFFFAOYSA-N
XLogP2.70
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile (CID 11013282) is 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile is Cn1nc(-c2c(F)cc(Cl)c3c2CC(CO)O3)c(Cl)c1C#N.
What is the InChIKey of 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile?
The InChIKey is HRYVUXNDOYDRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3O2/c1-20-10(4-18)12(16)13(19-20)11-7-2-6(5-21)22-14(7)8(15)3-9(11)17/h3,6,21H,2,5H2,1H3.
What are the key properties of 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile?
4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile has a molecular weight of 342.16 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[7-chloro-5-fluoro-2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 11013282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).