2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid

C13H20N4O3 — CID 79285154

IUPAC2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C13H20N4O3/c1-5-6-17(8-12(18)19)13(20)14-7-11-9(2)15-16(4)10(11)3/h5H,1,6-8H2,2-4H3,(H,14,20)(H,18,19)
InChIKeyXHGUYSIFXXZKDX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.82
Rot. Bonds6

About 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid

2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid (PubChem CID 79285154) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid
PubChem CID79285154
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C13H20N4O3/c1-5-6-17(8-12(18)19)13(20)14-7-11-9(2)15-16(4)10(11)3/h5H,1,6-8H2,2-4H3,(H,14,20)(H,18,19)
InChIKeyXHGUYSIFXXZKDX-UHFFFAOYSA-N
XLogP0.82
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]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

2-[prop-2-enyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79263566
2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 79256977
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid
CID 79264269
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
CID 79277483
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid
CID 114538589
methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid
CID 103255400
2-[prop-2-enyl(1,3-thiazol-2-ylmethylcarbamoyl)amino]acetic acid
CID 79276375
3-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112530043
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 79237772
2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 103293157

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid (CID 79285154) is 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid is C=CCN(CC(=O)O)C(=O)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid?
The InChIKey is XHGUYSIFXXZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-6-17(8-12(18)19)13(20)14-7-11-9(2)15-16(4)10(11)3/h5H,1,6-8H2,2-4H3,(H,14,20)(H,18,19).
What are the key properties of 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid?
2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 79285154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).