1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol

C14H15ClN2O3 — CID 63895802

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol
SMILESCCn1cc(CC(O)c2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C14H15ClN2O3/c1-2-17-7-9(6-16-17)3-12(18)10-4-11(15)14-13(5-10)19-8-20-14/h4-7,12,18H,2-3,8H2,1H3
InChIKeyBZHPXMNOJHGKHV-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.56
Rot. Bonds4

About 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol

1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol (PubChem CID 63895802) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol
PubChem CID63895802
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol
SMILESCCn1cc(CC(O)c2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C14H15ClN2O3/c1-2-17-7-9(6-16-17)3-12(18)10-4-11(15)14-13(5-10)19-8-20-14/h4-7,12,18H,2-3,8H2,1H3
InChIKeyBZHPXMNOJHGKHV-UHFFFAOYSA-N
XLogP2.56
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(7-chloro-1,3-benzodioxol-5-yl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 114634492
1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
CID 65151134
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(1-ethylpyrazol-4-yl)-1-(2-methylcyclopropyl)ethanol
CID 65420821
1-(2,6-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)propan-2-ol
CID 62125731
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
(7-chloro-1,3-benzodioxol-5-yl)-pyridin-3-ylmethanol
CID 63894459
2-(1-ethylpyrazol-4-yl)-1-(furan-2-yl)ethanol
CID 62717465
1-(3-ethoxyphenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 62127843
2-(1-ethylpyrazol-4-yl)-1-(2-methylcyclopentyl)ethanol
CID 107192051
2-(4-chlorophenyl)-3-(1-ethylpyrazol-4-yl)propan-1-ol
CID 79437814

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol (CID 63895802) is 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol is CCn1cc(CC(O)c2cc(Cl)c3c(c2)OCO3)cn1.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol?
The InChIKey is BZHPXMNOJHGKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-2-17-7-9(6-16-17)3-12(18)10-4-11(15)14-13(5-10)19-8-20-14/h4-7,12,18H,2-3,8H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol?
1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol has a molecular weight of 294.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol is sourced from PubChem (CID 63895802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).