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

C12H19N3O3 — CID 103877666

IUPAC(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCOCC(O)CCNC(=O)/C=C/c1ccnn1C
InChIInChI=1S/C12H19N3O3/c1-15-10(5-8-14-15)3-4-12(17)13-7-6-11(16)9-18-2/h3-5,8,11,16H,6-7,9H2,1-2H3,(H,13,17)/b4-3+
InChIKeyQSHVSVAOVSQWPN-ONEGZZNKSA-N
MW253.30 g/mol
LogP-0.05
Rot. Bonds7

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

(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 103877666) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
PubChem CID103877666
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCOCC(O)CCNC(=O)/C=C/c1ccnn1C
InChIInChI=1S/C12H19N3O3/c1-15-10(5-8-14-15)3-4-12(17)13-7-6-11(16)9-18-2/h3-5,8,11,16H,6-7,9H2,1-2H3,(H,13,17)/b4-3+
InChIKeyQSHVSVAOVSQWPN-ONEGZZNKSA-N
XLogP-0.05
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103877112
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
CID 76930231
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103876818
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103801130
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
CID 98831141
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide (CID 103877666) is (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide is COCC(O)CCNC(=O)/C=C/c1ccnn1C.
What is the InChIKey of (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is QSHVSVAOVSQWPN-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15-10(5-8-14-15)3-4-12(17)13-7-6-11(16)9-18-2/h3-5,8,11,16H,6-7,9H2,1-2H3,(H,13,17)/b4-3+.
What are the key properties of (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide?
(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 253.30 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 103877666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).