3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole

C18H19ClN2O — CID 126651008

IUPAC3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole
SMILESCc1cc(OCc2[nH]nc3ccccc23)c(C(C)C)cc1Cl
InChIInChI=1S/C18H19ClN2O/c1-11(2)14-9-15(19)12(3)8-18(14)22-10-17-13-6-4-5-7-16(13)20-21-17/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyHBOLFNCNYFBJGH-UHFFFAOYSA-N
MW314.82 g/mol
LogP5.23
Rot. Bonds4

About 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole

3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole (PubChem CID 126651008) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole.

Molecular Properties

Compound Name3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole
PubChem CID126651008
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole
SMILESCc1cc(OCc2[nH]nc3ccccc23)c(C(C)C)cc1Cl
InChIInChI=1S/C18H19ClN2O/c1-11(2)14-9-15(19)12(3)8-18(14)22-10-17-13-6-4-5-7-16(13)20-21-17/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyHBOLFNCNYFBJGH-UHFFFAOYSA-N
XLogP5.23
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole?
The IUPAC name of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole (CID 126651008) is 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole.
What is the SMILES notation for 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole?
The canonical SMILES for 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole is Cc1cc(OCc2[nH]nc3ccccc23)c(C(C)C)cc1Cl.
What is the InChIKey of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole?
The InChIKey is HBOLFNCNYFBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-11(2)14-9-15(19)12(3)8-18(14)22-10-17-13-6-4-5-7-16(13)20-21-17/h4-9,11H,10H2,1-3H3,(H,20,21).
What are the key properties of 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole?
3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole has a molecular weight of 314.82 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-2H-indazole is sourced from PubChem (CID 126651008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).