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

C13H21N3O2 — CID 103771207

IUPAC(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCC(C)CC(O)CNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C13H21N3O2/c1-10(2)6-12(17)8-14-13(18)5-4-11-7-15-16(3)9-11/h4-5,7,9-10,12,17H,6,8H2,1-3H3,(H,14,18)/b5-4+
InChIKeyUCISCTOXMHRPTN-SNAWJCMRSA-N
MW251.33 g/mol
LogP0.96
Rot. Bonds6

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

(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 103771207) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID103771207
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCC(C)CC(O)CNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C13H21N3O2/c1-10(2)6-12(17)8-14-13(18)5-4-11-7-15-16(3)9-11/h4-5,7,9-10,12,17H,6,8H2,1-3H3,(H,14,18)/b5-4+
InChIKeyUCISCTOXMHRPTN-SNAWJCMRSA-N
XLogP0.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.96
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-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 78975582
(E)-3-(3,5-dichlorophenyl)-N-(2-hydroxy-4-methylpentyl)prop-2-enamide
CID 103771463
(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
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300
(E)-3-(3-chlorophenyl)-N-(2-hydroxy-4-methylpentyl)prop-2-enamide
CID 103771519
(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-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19571682

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 103771207) is (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is CC(C)CC(O)CNC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is UCISCTOXMHRPTN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)6-12(17)8-14-13(18)5-4-11-7-15-16(3)9-11/h4-5,7,9-10,12,17H,6,8H2,1-3H3,(H,14,18)/b5-4+.
What are the key properties of (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 103771207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).