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

C12H19N3O2 — CID 79252809

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCC(C)C(CO)NC(=O)C=Cc1ccnn1C
InChIInChI=1S/C12H19N3O2/c1-9(2)11(8-16)14-12(17)5-4-10-6-7-13-15(10)3/h4-7,9,11,16H,8H2,1-3H3,(H,14,17)
InChIKeyPOKQZOJCCQEWLM-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.57
Rot. Bonds5

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

N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 79252809) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
PubChem CID79252809
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCC(C)C(CO)NC(=O)C=Cc1ccnn1C
InChIInChI=1S/C12H19N3O2/c1-9(2)11(8-16)14-12(17)5-4-10-6-7-13-15(10)3/h4-7,9,11,16H,8H2,1-3H3,(H,14,17)
InChIKeyPOKQZOJCCQEWLM-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
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

(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 114004706
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 99626384
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 115287968
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide (CID 79252809) is N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide is CC(C)C(CO)NC(=O)C=Cc1ccnn1C.
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is POKQZOJCCQEWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)11(8-16)14-12(17)5-4-10-6-7-13-15(10)3/h4-7,9,11,16H,8H2,1-3H3,(H,14,17).
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 237.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 79252809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).