1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide

C18H14N4O4 — CID 21092624

IUPAC1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide
SMILESNNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccccc1-2
InChIInChI=1S/C18H14N4O4/c19-20-18(23)16-12-8-24-13-4-2-1-3-11(13)17(12)22(21-16)10-5-6-14-15(7-10)26-9-25-14/h1-7H,8-9,19H2,(H,20,23)
InChIKeyFYSISCZEKSDVLN-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.76
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide

1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide (PubChem CID 21092624) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide
PubChem CID21092624
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide
SMILESNNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccccc1-2
InChIInChI=1S/C18H14N4O4/c19-20-18(23)16-12-8-24-13-4-2-1-3-11(13)17(12)22(21-16)10-5-6-14-15(7-10)26-9-25-14/h1-7H,8-9,19H2,(H,20,23)
InChIKeyFYSISCZEKSDVLN-UHFFFAOYSA-N
XLogP1.76
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide (CID 21092624) is 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide is NNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccccc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide?
The InChIKey is FYSISCZEKSDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c19-20-18(23)16-12-8-24-13-4-2-1-3-11(13)17(12)22(21-16)10-5-6-14-15(7-10)26-9-25-14/h1-7H,8-9,19H2,(H,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide?
1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide has a molecular weight of 350.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide is sourced from PubChem (CID 21092624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).