2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid

C14H19N3O4 — CID 77009026

IUPAC2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid
SMILESCn1cc(C=CC(=O)N2CCC(OCC(=O)O)CC2)cn1
InChIInChI=1S/C14H19N3O4/c1-16-9-11(8-15-16)2-3-13(18)17-6-4-12(5-7-17)21-10-14(19)20/h2-3,8-9,12H,4-7,10H2,1H3,(H,19,20)
InChIKeyVOEQBNZPBJDQNZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.53
Rot. Bonds5

About 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid

2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 77009026) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid
PubChem CID77009026
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid
SMILESCn1cc(C=CC(=O)N2CCC(OCC(=O)O)CC2)cn1
InChIInChI=1S/C14H19N3O4/c1-16-9-11(8-15-16)2-3-13(18)17-6-4-12(5-7-17)21-10-14(19)20/h2-3,8-9,12H,4-7,10H2,1H3,(H,19,20)
InChIKeyVOEQBNZPBJDQNZ-UHFFFAOYSA-N
XLogP0.53
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
CID 43522045
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
2-(1-prop-2-enoylpiperidin-4-yl)oxyacetic acid
CID 63869209
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281
2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457633
(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 33289863
(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 97430309
(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894759
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 29111655

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid (CID 77009026) is 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid is Cn1cc(C=CC(=O)N2CCC(OCC(=O)O)CC2)cn1.
What is the InChIKey of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is VOEQBNZPBJDQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-16-9-11(8-15-16)2-3-13(18)17-6-4-12(5-7-17)21-10-14(19)20/h2-3,8-9,12H,4-7,10H2,1H3,(H,19,20).
What are the key properties of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 293.32 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 77009026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).