1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid

C14H14N2O3 — CID 82245648

IUPAC1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid
SMILESCc1ccc2c(c1)-c1c(c(C(=O)O)nn1C)CCO2
InChIInChI=1S/C14H14N2O3/c1-8-3-4-11-10(7-8)13-9(5-6-19-11)12(14(17)18)15-16(13)2/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyVJOXAARMQNXKFL-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.03
Rot. Bonds1

About 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid

1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid (PubChem CID 82245648) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid
PubChem CID82245648
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid
SMILESCc1ccc2c(c1)-c1c(c(C(=O)O)nn1C)CCO2
InChIInChI=1S/C14H14N2O3/c1-8-3-4-11-10(7-8)13-9(5-6-19-11)12(14(17)18)15-16(13)2/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyVJOXAARMQNXKFL-UHFFFAOYSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid (CID 82245648) is 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid is Cc1ccc2c(c1)-c1c(c(C(=O)O)nn1C)CCO2.
What is the InChIKey of 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid?
The InChIKey is VJOXAARMQNXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8-3-4-11-10(7-8)13-9(5-6-19-11)12(14(17)18)15-16(13)2/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid?
1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82245648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).