(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide

C12H17N3O — CID 115628045

IUPAC(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C12H17N3O/c1-3-4-5-8-13-12(16)7-6-11-9-14-15(2)10-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,13,16)/b4-3+,7-6+
InChIKeyOGAVAZSHYXBSSW-FZWLCVONSA-N
MW219.29 g/mol
LogP1.52
Rot. Bonds5

About (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide

(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide (PubChem CID 115628045) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
PubChem CID115628045
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C12H17N3O/c1-3-4-5-8-13-12(16)7-6-11-9-14-15(2)10-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,13,16)/b4-3+,7-6+
InChIKeyOGAVAZSHYXBSSW-FZWLCVONSA-N
XLogP1.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-methylpyrazol-4-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 47110510
1-methyl-N-[(E)-pent-3-enyl]pyrazole-4-carboxamide
CID 115628402
2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457633
(E)-N-(2-chloroprop-2-enyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 115636816
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
(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)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19293644
(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103771207
(E)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19571682
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide (CID 115628045) is (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide is C/C=C/CCNC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The InChIKey is OGAVAZSHYXBSSW-FZWLCVONSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-4-5-8-13-12(16)7-6-11-9-14-15(2)10-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,13,16)/b4-3+,7-6+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
(E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide has a molecular weight of 219.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-N-[(E)-pent-3-enyl]prop-2-enamide is sourced from PubChem (CID 115628045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).