3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid

C10H13N3O3 — CID 43354728

IUPAC3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCn1nccc1/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C10H13N3O3/c1-13-8(4-7-12-13)2-3-9(14)11-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,11,14)(H,15,16)/b3-2+
InChIKeyCGBFVTJSDHBHIL-NSCUHMNNSA-N
MW223.23 g/mol
LogP0.02
Rot. Bonds5

About 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 43354728) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID43354728
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCn1nccc1/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C10H13N3O3/c1-13-8(4-7-12-13)2-3-9(14)11-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,11,14)(H,15,16)/b3-2+
InChIKeyCGBFVTJSDHBHIL-NSCUHMNNSA-N
XLogP0.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(1-methyl-1H-pyrazol-5-yl)prop-2-enoic acid
CID 19576753
(E)-3-(1-methylpyrazol-3-yl)prop-2-enoic acid
CID 25247498
N-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-beta-alanine
CID 49651966
2-[3-(2-Methylpyrazol-3-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990260
3,3,3-Trifluoro-2-methyl-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoic acid
CID 79792499
(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755869
(E)-N-(3,3-difluoro-2-hydroxypropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770382
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 104862783
(E)-2-fluoro-3-(2-propylpyrazol-3-yl)prop-2-enoic acid
CID 114556291
(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid
CID 114556292
(E)-1-(2-methylpiperazin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 138038977
(2E)-3-[1-ethyl-4-(2,2,2-trifluoroacetamido)-1H-pyrazol-5-yl]prop-2-enoic acid
CID 165915352

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid (CID 43354728) is 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid is Cn1nccc1/C=C/C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is CGBFVTJSDHBHIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-13-8(4-7-12-13)2-3-9(14)11-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,11,14)(H,15,16)/b3-2+.
What are the key properties of 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 43354728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).