2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H16N4O3 — CID 116678614

IUPAC2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C(=O)NC(C(=O)O)c1cnn(C)c1)=C1CNC1
InChIInChI=1S/C12H16N4O3/c1-7(8-3-13-4-8)11(17)15-10(12(18)19)9-5-14-16(2)6-9/h5-6,10,13H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXIPUHHQMADRHNU-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.42
Rot. Bonds4

About 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 116678614) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID116678614
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C(=O)NC(C(=O)O)c1cnn(C)c1)=C1CNC1
InChIInChI=1S/C12H16N4O3/c1-7(8-3-13-4-8)11(17)15-10(12(18)19)9-5-14-16(2)6-9/h5-6,10,13H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXIPUHHQMADRHNU-UHFFFAOYSA-N
XLogP-0.42
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 116678614) is 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is CC(C(=O)NC(C(=O)O)c1cnn(C)c1)=C1CNC1.
What is the InChIKey of 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is XIPUHHQMADRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7(8-3-13-4-8)11(17)15-10(12(18)19)9-5-14-16(2)6-9/h5-6,10,13H,3-4H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 264.28 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-ylidene)propanoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 116678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).