methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate

C14H19N3O3 — CID 78919115

IUPACmethyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)/C=C/c2cnn(C)c2)C1
InChIInChI=1S/C14H19N3O3/c1-16-9-11(8-15-16)5-6-13(18)17-7-3-4-12(10-17)14(19)20-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3/b6-5+
InChIKeyOOCLILNVWHCJRZ-AATRIKPKSA-N
MW277.32 g/mol
LogP0.84
Rot. Bonds3

About methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate

methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 78919115) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
PubChem CID78919115
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)/C=C/c2cnn(C)c2)C1
InChIInChI=1S/C14H19N3O3/c1-16-9-11(8-15-16)5-6-13(18)17-7-3-4-12(10-17)14(19)20-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3/b6-5+
InChIKeyOOCLILNVWHCJRZ-AATRIKPKSA-N
XLogP0.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
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-3-yl]acetic acid
CID 76954162
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919406
(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-4-yl]oxyacetic acid
CID 77009026
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677
(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
N-methyl-1-[3-(6-methyl-3-pyridinyl)prop-2-enoyl]piperidine-3-carboxamide
CID 91944030
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 29150250
methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 108731401

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate (CID 78919115) is methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)/C=C/c2cnn(C)c2)C1.
What is the InChIKey of methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is OOCLILNVWHCJRZ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-9-11(8-15-16)5-6-13(18)17-7-3-4-12(10-17)14(19)20-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3/b6-5+.
What are the key properties of methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate?
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).