3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H28N4O3 — CID 122091543

IUPAC3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCc1c(NC(=O)N(C)CC(C)C(=O)O)cnn1CCC(C)C
InChIInChI=1S/C16H28N4O3/c1-6-14-13(9-17-20(14)8-7-11(2)3)18-16(23)19(5)10-12(4)15(21)22/h9,11-12H,6-8,10H2,1-5H3,(H,18,23)(H,21,22)
InChIKeyNLQDTNLLIFATPY-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.68
Rot. Bonds8

About 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122091543) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122091543
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCc1c(NC(=O)N(C)CC(C)C(=O)O)cnn1CCC(C)C
InChIInChI=1S/C16H28N4O3/c1-6-14-13(9-17-20(14)8-7-11(2)3)18-16(23)19(5)10-12(4)15(21)22/h9,11-12H,6-8,10H2,1-5H3,(H,18,23)(H,21,22)
InChIKeyNLQDTNLLIFATPY-UHFFFAOYSA-N
XLogP2.68
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic 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 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122091543) is 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid is CCc1c(NC(=O)N(C)CC(C)C(=O)O)cnn1CCC(C)C.
What is the InChIKey of 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is NLQDTNLLIFATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-6-14-13(9-17-20(14)8-7-11(2)3)18-16(23)19(5)10-12(4)15(21)22/h9,11-12H,6-8,10H2,1-5H3,(H,18,23)(H,21,22).
What are the key properties of 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 324.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122091543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).