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

C14H19N3O3 — CID 76954162

IUPAC2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
SMILESCn1cc(C=CC(=O)N2CCCC(CC(=O)O)C2)cn1
InChIInChI=1S/C14H19N3O3/c1-16-9-12(8-15-16)4-5-13(18)17-6-2-3-11(10-17)7-14(19)20/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,19,20)
InChIKeyMDSSPZOVKSVURC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.15
Rot. Bonds4

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

2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid (PubChem CID 76954162) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
PubChem CID76954162
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
SMILESCn1cc(C=CC(=O)N2CCCC(CC(=O)O)C2)cn1
InChIInChI=1S/C14H19N3O3/c1-16-9-12(8-15-16)4-5-13(18)17-6-2-3-11(10-17)7-14(19)20/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,19,20)
InChIKeyMDSSPZOVKSVURC-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid
CID 77009026
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid
CID 129489196
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
CID 43522045
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
(E)-3-(1-methylpyrazol-4-yl)-1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766486
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 43422077
2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 55105621
(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 159330970

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid (CID 76954162) is 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid is Cn1cc(C=CC(=O)N2CCCC(CC(=O)O)C2)cn1.
What is the InChIKey of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid?
The InChIKey is MDSSPZOVKSVURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-9-12(8-15-16)4-5-13(18)17-6-2-3-11(10-17)7-14(19)20/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,19,20).
What are the key properties of 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid?
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 76954162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).