2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid

C16H25N3O4 — CID 119215224

IUPAC2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C16H25N3O4/c1-11-13(12(2)19(3)18-11)4-5-14(20)17-16(10-15(21)22)6-8-23-9-7-16/h4-10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyWHONHNMDMMBKHO-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid

2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 119215224) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
PubChem CID119215224
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C16H25N3O4/c1-11-13(12(2)19(3)18-11)4-5-14(20)17-16(10-15(21)22)6-8-23-9-7-16/h4-10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyWHONHNMDMMBKHO-UHFFFAOYSA-N
XLogP1.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid
CID 64888232
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119214822
1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544534
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127
N-[1-(hydroxymethyl)cyclopentyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 62519330
4-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 62043286
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91785336
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 104630543
N-(3-methylbutan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47141857
2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]oxan-4-yl]acetic acid
CID 119215346
2-[4-[(4-methyl-4-phenylpentanoyl)amino]oxan-4-yl]acetic acid
CID 120521448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid (CID 119215224) is 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid is Cc1nn(C)c(C)c1CCC(=O)NC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is WHONHNMDMMBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11-13(12(2)19(3)18-11)4-5-14(20)17-16(10-15(21)22)6-8-23-9-7-16/h4-10H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).