5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid

C15H16N2O4 — CID 117465705

IUPAC5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCCc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCCO2
InChIInChI=1S/C15H16N2O4/c1-3-9-10(4-5-13-14(9)21-7-6-20-13)12-8-11(15(18)19)16-17(12)2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyLSVCUEQRPLTZQS-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.12
Rot. Bonds3

About 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid

5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117465705) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117465705
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCCc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCCO2
InChIInChI=1S/C15H16N2O4/c1-3-9-10(4-5-13-14(9)21-7-6-20-13)12-8-11(15(18)19)16-17(12)2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyLSVCUEQRPLTZQS-UHFFFAOYSA-N
XLogP2.12
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
CID 847161
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid
CID 42601308
5-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 2771353
Ethyl 1-(2-hydroxy-3-phenoxypropyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 44420067
Ethyl 1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 44420082
Ethyl 1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-3-phenylpyrazole-5-carboxylate
CID 44420138
1-Cyclohexyl-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 118735614
1-Phenyl-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 94962278
5-[4-(2-Methylpropoxy)phenyl]-1-phenylpyrazole-3-carboxylic acid
CID 127047003
Ethyl 3-(4-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 4283803
5-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 26365928

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid (CID 117465705) is 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid is CCc1c(-c2cc(C(=O)O)nn2C)ccc2c1OCCO2.
What is the InChIKey of 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is LSVCUEQRPLTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-9-10(4-5-13-14(9)21-7-6-20-13)12-8-11(15(18)19)16-17(12)2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid?
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117465705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).