4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid

C18H23N3O2 — CID 122033887

IUPAC4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2ccnn2C)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H23N3O2/c1-12-3-4-14(17-9-10-19-21(17)2)11-16(12)20-15-7-5-13(6-8-15)18(22)23/h3-4,9-11,13,15,20H,5-8H2,1-2H3,(H,22,23)
InChIKeyIAJGARGVOAVORK-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.45
Rot. Bonds4

About 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid

4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122033887) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122033887
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2ccnn2C)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H23N3O2/c1-12-3-4-14(17-9-10-19-21(17)2)11-16(12)20-15-7-5-13(6-8-15)18(22)23/h3-4,9-11,13,15,20H,5-8H2,1-2H3,(H,22,23)
InChIKeyIAJGARGVOAVORK-UHFFFAOYSA-N
XLogP3.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid (CID 122033887) is 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid is Cc1ccc(-c2ccnn2C)cc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is IAJGARGVOAVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-3-4-14(17-9-10-19-21(17)2)11-16(12)20-15-7-5-13(6-8-15)18(22)23/h3-4,9-11,13,15,20H,5-8H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid?
4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).