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

C14H19N3O3 — CID 61010254

IUPAC2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESCn1cc(/C=C/C(=O)N2CCCCC2CC(=O)O)cn1
InChIInChI=1S/C14H19N3O3/c1-16-10-11(9-15-16)5-6-13(18)17-7-3-2-4-12(17)8-14(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/b6-5+
InChIKeyMPTAHFRNKPWALE-AATRIKPKSA-N
MW277.32 g/mol
LogP1.29
Rot. Bonds4

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

2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid (PubChem CID 61010254) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
PubChem CID61010254
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESCn1cc(/C=C/C(=O)N2CCCCC2CC(=O)O)cn1
InChIInChI=1S/C14H19N3O3/c1-16-10-11(9-15-16)5-6-13(18)17-7-3-2-4-12(17)8-14(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/b6-5+
InChIKeyMPTAHFRNKPWALE-AATRIKPKSA-N
XLogP1.29
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 ≤ 51.29
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

(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
2-[1-[(E)-but-2-enoyl]piperidin-2-yl]acetic acid
CID 61010954
2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009679
N-[[1-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073373
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009540
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359473
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]oxyacetic acid
CID 77009026
2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]acetic acid
CID 61009139
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
CID 43522045

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid (CID 61010254) is 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid is Cn1cc(/C=C/C(=O)N2CCCCC2CC(=O)O)cn1.
What is the InChIKey of 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The InChIKey is MPTAHFRNKPWALE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-10-11(9-15-16)5-6-13(18)17-7-3-2-4-12(17)8-14(19)20/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,20)/b6-5+.
What are the key properties of 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid?
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61010254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).