4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid

C15H22N2O4 — CID 146344364

IUPAC4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)CCn1ncc(C2CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C15H22N2O4/c1-10-13(9-16-17(10)8-7-14(18)21-2)11-3-5-12(6-4-11)15(19)20/h9,11-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyITKHUJYWTFWPJX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.11
Rot. Bonds5

About 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid

4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 146344364) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid
PubChem CID146344364
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)CCn1ncc(C2CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C15H22N2O4/c1-10-13(9-16-17(10)8-7-14(18)21-2)11-3-5-12(6-4-11)15(19)20/h9,11-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyITKHUJYWTFWPJX-UHFFFAOYSA-N
XLogP2.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid (CID 146344364) is 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid is COC(=O)CCn1ncc(C2CCC(C(=O)O)CC2)c1C.
What is the InChIKey of 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ITKHUJYWTFWPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-13(9-16-17(10)8-7-14(18)21-2)11-3-5-12(6-4-11)15(19)20/h9,11-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid?
4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxy-3-oxopropyl)-5-methylpyrazol-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146344364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).