[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol

C21H22Cl2N2O2 — CID 67529131

IUPAC[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CO
InChIInChI=1S/C21H22Cl2N2O2/c1-13(2)17-10-24-25(21-18(22)5-4-6-19(21)23)20(17)12-27-16-8-7-15(11-26)14(3)9-16/h4-10,13,26H,11-12H2,1-3H3
InChIKeyBNAOETFUMSOPMG-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.68
Rot. Bonds6

About [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol

[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol (PubChem CID 67529131) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol.

Molecular Properties

Compound Name[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
PubChem CID67529131
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CO
InChIInChI=1S/C21H22Cl2N2O2/c1-13(2)17-10-24-25(21-18(22)5-4-6-19(21)23)20(17)12-27-16-8-7-15(11-26)14(3)9-16/h4-10,13,26H,11-12H2,1-3H3
InChIKeyBNAOETFUMSOPMG-UHFFFAOYSA-N
XLogP5.68
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol?
The IUPAC name of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol (CID 67529131) is [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol.
What is the SMILES notation for [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol?
The canonical SMILES for [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CO.
What is the InChIKey of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol?
The InChIKey is BNAOETFUMSOPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c1-13(2)17-10-24-25(21-18(22)5-4-6-19(21)23)20(17)12-27-16-8-7-15(11-26)14(3)9-16/h4-10,13,26H,11-12H2,1-3H3.
What are the key properties of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol?
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol has a molecular weight of 405.33 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol is sourced from PubChem (CID 67529131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).