(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

C12H19N3O2 — CID 115968812

IUPAC(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NC(C)(C)CCO)cn1
InChIInChI=1S/C12H19N3O2/c1-12(2,6-7-16)14-11(17)5-4-10-8-13-15(3)9-10/h4-5,8-9,16H,6-7H2,1-3H3,(H,14,17)/b5-4+
InChIKeyLSPHPCNCZNBPOZ-SNAWJCMRSA-N
MW237.30 g/mol
LogP0.71
Rot. Bonds5

About (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 115968812) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID115968812
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NC(C)(C)CCO)cn1
InChIInChI=1S/C12H19N3O2/c1-12(2,6-7-16)14-11(17)5-4-10-8-13-15(3)9-10/h4-5,8-9,16H,6-7H2,1-3H3,(H,14,17)/b5-4+
InChIKeyLSPHPCNCZNBPOZ-SNAWJCMRSA-N
XLogP0.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.71
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-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
N-(1,3-dihydroxypropan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 77064998
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylprop-2-enamide
CID 113343229
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103843789
(E)-3-(1-methylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680958
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870200
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628045
2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457633

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 115968812) is (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NC(C)(C)CCO)cn1.
What is the InChIKey of (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is LSPHPCNCZNBPOZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,6-7-16)14-11(17)5-4-10-8-13-15(3)9-10/h4-5,8-9,16H,6-7H2,1-3H3,(H,14,17)/b5-4+.
What are the key properties of (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 237.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 115968812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).