3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

C14H14N2O4 — CID 82124091

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc3c(c2)OCCCO3)c1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-8-12(14(17)18)13(16-15-8)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyJGSRKNIJAHYKAP-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.24
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 82124091) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID82124091
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc3c(c2)OCCCO3)c1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-8-12(14(17)18)13(16-15-8)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyJGSRKNIJAHYKAP-UHFFFAOYSA-N
XLogP2.24
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82118021
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489335
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82483994
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 82124091) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(-c2ccc3c(c2)OCCCO3)c1C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is JGSRKNIJAHYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-12(14(17)18)13(16-15-8)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82124091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).