6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C20H22BrN3O3 — CID 2810806

IUPAC6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2cccc(-c3nn(C)cc3Br)c2)C(C(=O)O)C1
InChIInChI=1S/C20H22BrN3O3/c1-11-7-15(16(20(26)27)8-12(11)2)19(25)22-14-6-4-5-13(9-14)18-17(21)10-24(3)23-18/h4-6,9-10,15-16H,7-8H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyPLPPVWULDLFIDT-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.24
Rot. Bonds4

About 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2810806) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2810806
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2cccc(-c3nn(C)cc3Br)c2)C(C(=O)O)C1
InChIInChI=1S/C20H22BrN3O3/c1-11-7-15(16(20(26)27)8-12(11)2)19(25)22-14-6-4-5-13(9-14)18-17(21)10-24(3)23-18/h4-6,9-10,15-16H,7-8H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyPLPPVWULDLFIDT-UHFFFAOYSA-N
XLogP4.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.24
H-Bond Donors ≤ 52
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-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2810806) is 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2cccc(-c3nn(C)cc3Br)c2)C(C(=O)O)C1.
What is the InChIKey of 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PLPPVWULDLFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-11-7-15(16(20(26)27)8-12(11)2)19(25)22-14-6-4-5-13(9-14)18-17(21)10-24(3)23-18/h4-6,9-10,15-16H,7-8H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 432.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2810806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).