3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid

C14H20N4O3 — CID 43522045

IUPAC3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
SMILESCn1cc(/C=C/C(=O)N2CCN(CCC(=O)O)CC2)cn1
InChIInChI=1S/C14H20N4O3/c1-16-11-12(10-15-16)2-3-13(19)18-8-6-17(7-9-18)5-4-14(20)21/h2-3,10-11H,4-9H2,1H3,(H,20,21)/b3-2+
InChIKeyIKCGPWLVPADXOC-NSCUHMNNSA-N
MW292.34 g/mol
LogP0.05
Rot. Bonds5

About 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid

3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid (PubChem CID 43522045) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
PubChem CID43522045
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
SMILESCn1cc(/C=C/C(=O)N2CCN(CCC(=O)O)CC2)cn1
InChIInChI=1S/C14H20N4O3/c1-16-11-12(10-15-16)2-3-13(19)18-8-6-17(7-9-18)5-4-14(20)21/h2-3,10-11H,4-9H2,1H3,(H,20,21)/b3-2+
InChIKeyIKCGPWLVPADXOC-NSCUHMNNSA-N
XLogP0.05
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.05
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

2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid
CID 77009026
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 29111655
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995944
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
2-[3-(1-methylpyrazol-4-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262588
(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 90508586

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid (CID 43522045) is 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid is Cn1cc(/C=C/C(=O)N2CCN(CCC(=O)O)CC2)cn1.
What is the InChIKey of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid?
The InChIKey is IKCGPWLVPADXOC-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-11-12(10-15-16)2-3-13(19)18-8-6-17(7-9-18)5-4-14(20)21/h2-3,10-11H,4-9H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid?
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).