(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol

C13H13ClN2O3 — CID 114634286

IUPAC(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESCn1ncc(Cl)c1C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13ClN2O3/c1-16-12(9(14)7-15-16)13(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7,13,17H,4-5H2,1H3
InChIKeyMHLQJONRDYYBHH-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.93
Rot. Bonds2

About (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol

(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (PubChem CID 114634286) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
PubChem CID114634286
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESCn1ncc(Cl)c1C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13ClN2O3/c1-16-12(9(14)7-15-16)13(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7,13,17H,4-5H2,1H3
InChIKeyMHLQJONRDYYBHH-UHFFFAOYSA-N
XLogP1.93
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 114634492
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
(4-chloro-1-methylpyrazol-5-yl)-(6-methoxynaphthalen-2-yl)methanol
CID 114634999
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanol
CID 114634496
(4-bromo-1-methylpyrazol-5-yl)-(3,4-dichlorophenyl)methanol
CID 114634413
(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methanol
CID 103217178
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
(4-butoxyphenyl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 105129781
(2-chloro-4-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 106859553
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrazol-4-yl)methanol
CID 114993447
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (CID 114634286) is (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is Cn1ncc(Cl)c1C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The InChIKey is MHLQJONRDYYBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-16-12(9(14)7-15-16)13(17)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7,13,17H,4-5H2,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol has a molecular weight of 280.71 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is sourced from PubChem (CID 114634286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).