2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid

C14H22N4O3 — CID 65282174

IUPAC2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid
SMILESCC1(C)CCCN(C(=O)Nc2cnn(CC(=O)O)c2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(2)4-3-6-17(7-5-14)13(21)16-11-8-15-18(9-11)10-12(19)20/h8-9H,3-7,10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDBMKRROODQWAOM-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.01
Rot. Bonds3

About 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid

2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid (PubChem CID 65282174) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid
PubChem CID65282174
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid
SMILESCC1(C)CCCN(C(=O)Nc2cnn(CC(=O)O)c2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(2)4-3-6-17(7-5-14)13(21)16-11-8-15-18(9-11)10-12(19)20/h8-9H,3-7,10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDBMKRROODQWAOM-UHFFFAOYSA-N
XLogP2.01
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4,4-dimethylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 62931716
2-[4-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 63162069
4,4-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)azepane-1-carboxamide
CID 71981500
2-[4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 61408275
1-[(1-ethylpyrazol-4-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123727
2-[4-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 106315758
2-[4-[(2-methylpyrrolidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61207089
2-[4-[(2-methylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61186790
5-[(4,4-dimethylazepane-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 65282409
2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 66370489
2-[4-[(1-acetylpiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61018636
2-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 107000358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid (CID 65282174) is 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid is CC1(C)CCCN(C(=O)Nc2cnn(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid?
The InChIKey is DBMKRROODQWAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2)4-3-6-17(7-5-14)13(21)16-11-8-15-18(9-11)10-12(19)20/h8-9H,3-7,10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid?
2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 65282174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).