2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid

C10H13N3O3 — CID 86820448

IUPAC2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid
SMILESCn1ncc2c1CCCN(CC(=O)O)C2=O
InChIInChI=1S/C10H13N3O3/c1-12-8-3-2-4-13(6-9(14)15)10(16)7(8)5-11-12/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeySHTSDJFQXCERQI-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.11
Rot. Bonds2

About 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid

2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid (PubChem CID 86820448) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid
PubChem CID86820448
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid
SMILESCn1ncc2c1CCCN(CC(=O)O)C2=O
InChIInChI=1S/C10H13N3O3/c1-12-8-3-2-4-13(6-9(14)15)10(16)7(8)5-11-12/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeySHTSDJFQXCERQI-UHFFFAOYSA-N
XLogP-0.11
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid?
The IUPAC name of 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid (CID 86820448) is 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid is Cn1ncc2c1CCCN(CC(=O)O)C2=O.
What is the InChIKey of 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid?
The InChIKey is SHTSDJFQXCERQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-12-8-3-2-4-13(6-9(14)15)10(16)7(8)5-11-12/h5H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid?
2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid has a molecular weight of 223.23 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-5-yl)acetic acid is sourced from PubChem (CID 86820448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).