1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid

C13H22N2O2 — CID 121422702

IUPAC1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid
SMILESCC(C)CC(CC(C)C)n1ccc(C(=O)O)n1
InChIInChI=1S/C13H22N2O2/c1-9(2)7-11(8-10(3)4)15-6-5-12(14-15)13(16)17/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)
InChIKeyPNGWXBSKHXAMIK-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.21
Rot. Bonds6

About 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid

1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid (PubChem CID 121422702) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid
PubChem CID121422702
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid
SMILESCC(C)CC(CC(C)C)n1ccc(C(=O)O)n1
InChIInChI=1S/C13H22N2O2/c1-9(2)7-11(8-10(3)4)15-6-5-12(14-15)13(16)17/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)
InChIKeyPNGWXBSKHXAMIK-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-hydroxy-4-methylpentanoyl)amino]ethyl]pyrazole-3-carboxylic acid
CID 166386399
1-acetylpyrazole-3-carboxylic acid
CID 1270469
1-[1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506225
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624158
1-[1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624355
2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 146407940
1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19624153
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
CID 145001463
1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624339
1-[1-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506283

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid (CID 121422702) is 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid is CC(C)CC(CC(C)C)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is PNGWXBSKHXAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)7-11(8-10(3)4)15-6-5-12(14-15)13(16)17/h5-6,9-11H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid?
1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 121422702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).