4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

C18H15ClN2O4 — CID 135425202

IUPAC4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15ClN2O4/c1-9-17(10-2-3-15-16(6-10)25-5-4-24-15)18(21-20-9)11-7-12(19)14(23)8-13(11)22/h2-3,6-8,22-23H,4-5H2,1H3,(H,20,21)
InChIKeyRTIAXUYLACAMGU-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.89
Rot. Bonds2

About 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 135425202) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID135425202
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15ClN2O4/c1-9-17(10-2-3-15-16(6-10)25-5-4-24-15)18(21-20-9)11-7-12(19)14(23)8-13(11)22/h2-3,6-8,22-23H,4-5H2,1H3,(H,20,21)
InChIKeyRTIAXUYLACAMGU-UHFFFAOYSA-N
XLogP3.89
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (CID 135425202) is 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is RTIAXUYLACAMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-9-17(10-2-3-15-16(6-10)25-5-4-24-15)18(21-20-9)11-7-12(19)14(23)8-13(11)22/h2-3,6-8,22-23H,4-5H2,1H3,(H,20,21).
What are the key properties of 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 358.78 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 135425202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).