(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C14H23N3O2 — CID 103843789

IUPAC(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C14H23N3O2/c1-4-14(5-2,11-18)10-15-13(19)7-6-12-8-16-17(3)9-12/h6-9,18H,4-5,10-11H2,1-3H3,(H,15,19)/b7-6+
InChIKeyMXSJXIFTYBZREY-VOTSOKGWSA-N
MW265.36 g/mol
LogP1.35
Rot. Bonds7

About (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 103843789) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID103843789
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C14H23N3O2/c1-4-14(5-2,11-18)10-15-13(19)7-6-12-8-16-17(3)9-12/h6-9,18H,4-5,10-11H2,1-3H3,(H,15,19)/b7-6+
InChIKeyMXSJXIFTYBZREY-VOTSOKGWSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115968812
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816
(E)-3-(1-methylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680958
N-(1,3-dihydroxypropan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 77064998
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628045
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19571682
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103771207

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 103843789) is (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is CCC(CC)(CO)CNC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is MXSJXIFTYBZREY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-14(5-2,11-18)10-15-13(19)7-6-12-8-16-17(3)9-12/h6-9,18H,4-5,10-11H2,1-3H3,(H,15,19)/b7-6+.
What are the key properties of (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 265.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 103843789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).