6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H23N3O3 — CID 44825189

IUPAC6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCn1cc(CN(C)C(=O)C2CC=CCC2C(=O)O)c(C)n1
InChIInChI=1S/C16H23N3O3/c1-4-19-10-12(11(2)17-19)9-18(3)15(20)13-7-5-6-8-14(13)16(21)22/h5-6,10,13-14H,4,7-9H2,1-3H3,(H,21,22)
InChIKeyVVHOCQWQVCFXRI-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.84
Rot. Bonds5

About 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 44825189) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID44825189
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCn1cc(CN(C)C(=O)C2CC=CCC2C(=O)O)c(C)n1
InChIInChI=1S/C16H23N3O3/c1-4-19-10-12(11(2)17-19)9-18(3)15(20)13-7-5-6-8-14(13)16(21)22/h5-6,10,13-14H,4,7-9H2,1-3H3,(H,21,22)
InChIKeyVVHOCQWQVCFXRI-UHFFFAOYSA-N
XLogP1.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 44825189) is 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCn1cc(CN(C)C(=O)C2CC=CCC2C(=O)O)c(C)n1.
What is the InChIKey of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VVHOCQWQVCFXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-19-10-12(11(2)17-19)9-18(3)15(20)13-7-5-6-8-14(13)16(21)22/h5-6,10,13-14H,4,7-9H2,1-3H3,(H,21,22).
What are the key properties of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 44825189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).