1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid

C13H20N4O3 — CID 82873458

IUPAC1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESCn1ccc(CNC(=O)N2CCCCCC2C(=O)O)n1
InChIInChI=1S/C13H20N4O3/c1-16-8-6-10(15-16)9-14-13(20)17-7-4-2-3-5-11(17)12(18)19/h6,8,11H,2-5,7,9H2,1H3,(H,14,20)(H,18,19)
InChIKeyXPHVSNJJNWKIJX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.96
Rot. Bonds3

About 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid

1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid (PubChem CID 82873458) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid
PubChem CID82873458
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESCn1ccc(CNC(=O)N2CCCCCC2C(=O)O)n1
InChIInChI=1S/C13H20N4O3/c1-16-8-6-10(15-16)9-14-13(20)17-7-4-2-3-5-11(17)12(18)19/h6,8,11H,2-5,7,9H2,1H3,(H,14,20)(H,18,19)
InChIKeyXPHVSNJJNWKIJX-UHFFFAOYSA-N
XLogP0.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-methylpyrazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 82873969
1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid
CID 64563323
1-(1,2-oxazol-3-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 81178491
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 106005540
(2S)-1-(1-methylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116969
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 82873513
1-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 115991089
1-[(1-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 82868830
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922682
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid (CID 82873458) is 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid is Cn1ccc(CNC(=O)N2CCCCCC2C(=O)O)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The InChIKey is XPHVSNJJNWKIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-8-6-10(15-16)9-14-13(20)17-7-4-2-3-5-11(17)12(18)19/h6,8,11H,2-5,7,9H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid?
1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 82873458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).