2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid

C13H20N2O3 — CID 61272408

IUPAC2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid
SMILESCC1=NN(C2CCCCCC2)C(=O)C1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-9-11(8-12(16)17)13(18)15(14-9)10-6-4-2-3-5-7-10/h10-11H,2-8H2,1H3,(H,16,17)
InChIKeyPXLUIIFSFABXTI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.02
Rot. Bonds3

About 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid

2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid (PubChem CID 61272408) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid
PubChem CID61272408
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid
SMILESCC1=NN(C2CCCCCC2)C(=O)C1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-9-11(8-12(16)17)13(18)15(14-9)10-6-4-2-3-5-7-10/h10-11H,2-8H2,1H3,(H,16,17)
InChIKeyPXLUIIFSFABXTI-UHFFFAOYSA-N
XLogP2.02
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-2-cycloheptyl-5-methyl-4H-pyrazol-3-one
CID 63971450
4-(3-aminopropyl)-2-cyclohexyl-5-methyl-4H-pyrazol-3-one
CID 63972052
2-cycloheptyl-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
CID 62913663
2-(3-methyl-5-oxo-1-propyl-4H-pyrazol-4-yl)acetic acid
CID 61266090
2-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)acetic acid
CID 103293767
2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
2-cyclohexyl-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
CID 11853010
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
2-(1-cyclohexyl-3-oxo-4-propylpiperazin-2-yl)acetic acid
CID 110284130
2-cyclohexyl-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 55229930
2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid
CID 122148902
3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid
CID 61307485

Frequently Asked Questions

What is the IUPAC name of 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid (CID 61272408) is 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid is CC1=NN(C2CCCCCC2)C(=O)C1CC(=O)O.
What is the InChIKey of 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid?
The InChIKey is PXLUIIFSFABXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-11(8-12(16)17)13(18)15(14-9)10-6-4-2-3-5-7-10/h10-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid?
2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cycloheptyl-3-methyl-5-oxo-4H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 61272408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).