1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C19H16N2O4 — CID 2669322

IUPAC1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C19H16N2O4/c1-12-9-13(2)21(20-12)15-5-3-14(4-6-15)19(22)25-16-7-8-17-18(10-16)24-11-23-17/h3-10H,11H2,1-2H3
InChIKeyGZVCONZHCXAXAS-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.44
Rot. Bonds3

About 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate

1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2669322) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2669322
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C19H16N2O4/c1-12-9-13(2)21(20-12)15-5-3-14(4-6-15)19(22)25-16-7-8-17-18(10-16)24-11-23-17/h3-10H,11H2,1-2H3
InChIKeyGZVCONZHCXAXAS-UHFFFAOYSA-N
XLogP3.44
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588534
2-(1,3-benzodioxol-5-yloxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 94283082
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2569700
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26071977
N-(1,3-benzodioxol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 71707580
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2669322) is 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is GZVCONZHCXAXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-9-13(2)21(20-12)15-5-3-14(4-6-15)19(22)25-16-7-8-17-18(10-16)24-11-23-17/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 336.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2669322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).