2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate

C13H12N2O4 — CID 78829908

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C13H12N2O4/c1-15-8-9(7-14-15)13(16)19-10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3
InChIKeyAYZXGEAKMOGMQN-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.41
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate

2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate (PubChem CID 78829908) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
PubChem CID78829908
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C13H12N2O4/c1-15-8-9(7-14-15)13(16)19-10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3
InChIKeyAYZXGEAKMOGMQN-UHFFFAOYSA-N
XLogP1.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.41
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

4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 86819167
2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
CID 18392507
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
[4-(triazol-1-yl)phenyl] 1-methylpyrazole-4-carboxylate
CID 167914291
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
CID 136579753
(2-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 78817311
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
CID 86912466
(6-methoxyisoquinolin-7-yl) 1-methylpyrazole-4-carboxylate
CID 75517647
2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
CID 105082292

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate (CID 78829908) is 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate?
The InChIKey is AYZXGEAKMOGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-15-8-9(7-14-15)13(16)19-10-2-3-11-12(6-10)18-5-4-17-11/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate?
2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 78829908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).