1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid

C13H20N2O3 — CID 167832348

IUPAC1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1cnn(C2(C(=O)O)CCC(C)(C)CC2)c1
InChIInChI=1S/C13H20N2O3/c1-12(2)4-6-13(7-5-12,11(16)17)15-9-10(18-3)8-14-15/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyAKRHQVBCZSGGOO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.27
Rot. Bonds3

About 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid

1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 167832348) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID167832348
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1cnn(C2(C(=O)O)CCC(C)(C)CC2)c1
InChIInChI=1S/C13H20N2O3/c1-12(2)4-6-13(7-5-12,11(16)17)15-9-10(18-3)8-14-15/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyAKRHQVBCZSGGOO-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 167832348) is 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid is COc1cnn(C2(C(=O)O)CCC(C)(C)CC2)c1.
What is the InChIKey of 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is AKRHQVBCZSGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-12(2)4-6-13(7-5-12,11(16)17)15-9-10(18-3)8-14-15/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrazol-1-yl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167832348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).