4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid

C17H21N5O3 — CID 56888413

IUPAC4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1nccn1C1(C(=O)O)CCN(C(=O)/C=C/c2cnn(C)c2)CC1
InChIInChI=1S/C17H21N5O3/c1-13-18-7-10-22(13)17(16(24)25)5-8-21(9-6-17)15(23)4-3-14-11-19-20(2)12-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,24,25)/b4-3+
InChIKeyKWJWESRDAMKHMC-ONEGZZNKSA-N
MW343.39 g/mol
LogP1.04
Rot. Bonds4

About 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid

4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 56888413) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID56888413
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1nccn1C1(C(=O)O)CCN(C(=O)/C=C/c2cnn(C)c2)CC1
InChIInChI=1S/C17H21N5O3/c1-13-18-7-10-22(13)17(16(24)25)5-8-21(9-6-17)15(23)4-3-14-11-19-20(2)12-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,24,25)/b4-3+
InChIKeyKWJWESRDAMKHMC-ONEGZZNKSA-N
XLogP1.04
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 56888413) is 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid is Cc1nccn1C1(C(=O)O)CCN(C(=O)/C=C/c2cnn(C)c2)CC1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is KWJWESRDAMKHMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13-18-7-10-22(13)17(16(24)25)5-8-21(9-6-17)15(23)4-3-14-11-19-20(2)12-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,24,25)/b4-3+.
What are the key properties of 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56888413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).