1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid

C16H27N3O2 — CID 64784233

IUPAC1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
SMILESCCC(CC)n1ccc(CN2CCCCCC2C(=O)O)n1
InChIInChI=1S/C16H27N3O2/c1-3-14(4-2)19-11-9-13(17-19)12-18-10-7-5-6-8-15(18)16(20)21/h9,11,14-15H,3-8,10,12H2,1-2H3,(H,20,21)
InChIKeyJVTRTVWOPKMBMI-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.07
Rot. Bonds6

About 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid (PubChem CID 64784233) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
PubChem CID64784233
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
SMILESCCC(CC)n1ccc(CN2CCCCCC2C(=O)O)n1
InChIInChI=1S/C16H27N3O2/c1-3-14(4-2)19-11-9-13(17-19)12-18-10-7-5-6-8-15(18)16(20)21/h9,11,14-15H,3-8,10,12H2,1-2H3,(H,20,21)
InChIKeyJVTRTVWOPKMBMI-UHFFFAOYSA-N
XLogP3.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 64783829
2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid
CID 106744899
2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
CID 116638656
1-[(1-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 82868830
N-[[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]ethanamine
CID 64784941
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
CID 64800731
2-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-2-yl]acetic acid
CID 64771683
(2R)-1-[(1-phenylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119913872
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 64783458
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
CID 66132706

Frequently Asked Questions

What is the IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid (CID 64784233) is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid is CCC(CC)n1ccc(CN2CCCCCC2C(=O)O)n1.
What is the InChIKey of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is JVTRTVWOPKMBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-14(4-2)19-11-9-13(17-19)12-18-10-7-5-6-8-15(18)16(20)21/h9,11,14-15H,3-8,10,12H2,1-2H3,(H,20,21).
What are the key properties of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid?
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64784233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).