4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid

C11H16N4O3 — CID 56873635

IUPAC4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1CNC(=O)CCN1Cc1cn[nH]c1C(=O)O
InChIInChI=1S/C11H16N4O3/c1-7-4-12-9(16)2-3-15(7)6-8-5-13-14-10(8)11(17)18/h5,7H,2-4,6H2,1H3,(H,12,16)(H,13,14)(H,17,18)
InChIKeyWTKPIGADJLGYJX-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.18
Rot. Bonds3

About 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid

4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 56873635) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID56873635
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1CNC(=O)CCN1Cc1cn[nH]c1C(=O)O
InChIInChI=1S/C11H16N4O3/c1-7-4-12-9(16)2-3-15(7)6-8-5-13-14-10(8)11(17)18/h5,7H,2-4,6H2,1H3,(H,12,16)(H,13,14)(H,17,18)
InChIKeyWTKPIGADJLGYJX-UHFFFAOYSA-N
XLogP-0.18
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid (CID 56873635) is 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid is CC1CNC(=O)CCN1Cc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WTKPIGADJLGYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-4-12-9(16)2-3-15(7)6-8-5-13-14-10(8)11(17)18/h5,7H,2-4,6H2,1H3,(H,12,16)(H,13,14)(H,17,18).
What are the key properties of 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 56873635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).