(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol

C14H15ClN2O4 — CID 114634496

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol
SMILESCOc1cnn(C)c1C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H15ClN2O4/c1-17-12(11(19-2)7-16-17)13(18)8-5-9(15)14-10(6-8)20-3-4-21-14/h5-7,13,18H,3-4H2,1-2H3
InChIKeyIKYNVVSPAMNJFS-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.93
Rot. Bonds3

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol (PubChem CID 114634496) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol
PubChem CID114634496
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol
SMILESCOc1cnn(C)c1C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H15ClN2O4/c1-17-12(11(19-2)7-16-17)13(18)8-5-9(15)14-10(6-8)20-3-4-21-14/h5-7,13,18H,3-4H2,1-2H3
InChIKeyIKYNVVSPAMNJFS-UHFFFAOYSA-N
XLogP1.93
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 114634492
(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 114634286
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanol
CID 63894855
(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trimethoxyphenyl)methanol
CID 114634559
(4-methoxy-1-methylpyrazol-5-yl)-(1-methylimidazol-4-yl)methanol
CID 107978707
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
CID 63975992
(4-methoxy-1-methylpyrazol-5-yl)-(4-methylsulfanylphenyl)methanol
CID 115836806
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol
CID 63893331
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
CID 129402356
2-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethanol
CID 114643178

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol (CID 114634496) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol is COc1cnn(C)c1C(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol?
The InChIKey is IKYNVVSPAMNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-17-12(11(19-2)7-16-17)13(18)8-5-9(15)14-10(6-8)20-3-4-21-14/h5-7,13,18H,3-4H2,1-2H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol has a molecular weight of 310.74 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol is sourced from PubChem (CID 114634496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).