2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid

C9H11N3O3 — CID 115287988

IUPAC2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C9H11N3O3/c1-3-7(13)11-8(9(14)15)6-4-10-12(2)5-6/h3-5,8H,1H2,2H3,(H,11,13)(H,14,15)
InChIKeyOEZWMMGLFRVJLG-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.15
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid

2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid (PubChem CID 115287988) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
PubChem CID115287988
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C9H11N3O3/c1-3-7(13)11-8(9(14)15)6-4-10-12(2)5-6/h3-5,8H,1H2,2H3,(H,11,13)(H,14,15)
InChIKeyOEZWMMGLFRVJLG-UHFFFAOYSA-N
XLogP-0.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.15
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

2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 115287968
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288197
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid (CID 115287988) is 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid is C=CC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid?
The InChIKey is OEZWMMGLFRVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-3-7(13)11-8(9(14)15)6-4-10-12(2)5-6/h3-5,8H,1H2,2H3,(H,11,13)(H,14,15).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid?
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid has a molecular weight of 209.20 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid is sourced from PubChem (CID 115287988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).