3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride

C18H13ClN2O3 — CID 26596110

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1cc(-c2ccc3c(c2)OCCO3)nn1-c1ccccc1
InChIInChI=1S/C18H13ClN2O3/c19-18(22)15-11-14(20-21(15)13-4-2-1-3-5-13)12-6-7-16-17(10-12)24-9-8-23-16/h1-7,10-11H,8-9H2
InChIKeyMPSGMYWZZVHYKC-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.69
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride (PubChem CID 26596110) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride
PubChem CID26596110
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1cc(-c2ccc3c(c2)OCCO3)nn1-c1ccccc1
InChIInChI=1S/C18H13ClN2O3/c19-18(22)15-11-14(20-21(15)13-4-2-1-3-5-13)12-6-7-16-17(10-12)24-9-8-23-16/h1-7,10-11H,8-9H2
InChIKeyMPSGMYWZZVHYKC-UHFFFAOYSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
CID 5207104
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2332756
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 18204542
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31855931
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
1-phenyl-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 82370993
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 4671125

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride (CID 26596110) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride is O=C(Cl)c1cc(-c2ccc3c(c2)OCCO3)nn1-c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride?
The InChIKey is MPSGMYWZZVHYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-18(22)15-11-14(20-21(15)13-4-2-1-3-5-13)12-6-7-16-17(10-12)24-9-8-23-16/h1-7,10-11H,8-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride has a molecular weight of 340.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 26596110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).