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

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

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Related Compounds

4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
(2R)-2-methyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95142036
4-[(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 56866952
[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate
CID 46992162
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932
4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 138386727
4-[[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95550862
ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate
CID 95203870
ethyl 2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetate
CID 56713202
(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
CID 95128023
(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
CID 95195109
4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216569

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).