5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol

C19H14N4O3 — CID 797615

IUPAC5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol
SMILESOc1c(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)ccc2c1OCO2
InChIInChI=1S/C19H14N4O3/c24-18-14(6-7-16-19(18)26-11-25-16)17-15(9-20-22-17)12-8-21-23(10-12)13-4-2-1-3-5-13/h1-10,24H,11H2,(H,20,22)
InChIKeyIWOOEXODZOFLDQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.36
Rot. Bonds3

About 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol

5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol (PubChem CID 797615) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol
PubChem CID797615
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol
SMILESOc1c(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)ccc2c1OCO2
InChIInChI=1S/C19H14N4O3/c24-18-14(6-7-16-19(18)26-11-25-16)17-15(9-20-22-17)12-8-21-23(10-12)13-4-2-1-3-5-13/h1-10,24H,11H2,(H,20,22)
InChIKeyIWOOEXODZOFLDQ-UHFFFAOYSA-N
XLogP3.36
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol?
The IUPAC name of 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol (CID 797615) is 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol is Oc1c(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)ccc2c1OCO2.
What is the InChIKey of 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol?
The InChIKey is IWOOEXODZOFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-18-14(6-7-16-19(18)26-11-25-16)17-15(9-20-22-17)12-8-21-23(10-12)13-4-2-1-3-5-13/h1-10,24H,11H2,(H,20,22).
What are the key properties of 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol?
5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol has a molecular weight of 346.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-phenylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 797615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).