2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid

C16H25N3O3 — CID 175341214

IUPAC2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid
SMILESCC1CCCCC1NC(=O)C(C)C(C)(C(=O)O)n1cccn1
InChIInChI=1S/C16H25N3O3/c1-11-7-4-5-8-13(11)18-14(20)12(2)16(3,15(21)22)19-10-6-9-17-19/h6,9-13H,4-5,7-8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyZJTBXMAFJIEGHA-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.01
Rot. Bonds5

About 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid

2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid (PubChem CID 175341214) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid
PubChem CID175341214
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid
SMILESCC1CCCCC1NC(=O)C(C)C(C)(C(=O)O)n1cccn1
InChIInChI=1S/C16H25N3O3/c1-11-7-4-5-8-13(11)18-14(20)12(2)16(3,15(21)22)19-10-6-9-17-19/h6,9-13H,4-5,7-8H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyZJTBXMAFJIEGHA-UHFFFAOYSA-N
XLogP2.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid (CID 175341214) is 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid is CC1CCCCC1NC(=O)C(C)C(C)(C(=O)O)n1cccn1.
What is the InChIKey of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid?
The InChIKey is ZJTBXMAFJIEGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-7-4-5-8-13(11)18-14(20)12(2)16(3,15(21)22)19-10-6-9-17-19/h6,9-13H,4-5,7-8H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid?
2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxo-2-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 175341214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).