(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C16H19N3O — CID 18192277

IUPAC(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccccc1C(C)NC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C16H19N3O/c1-12-6-4-5-7-15(12)13(2)18-16(20)9-8-14-10-17-19(3)11-14/h4-11,13H,1-3H3,(H,18,20)/b9-8+
InChIKeyNGDAXDZXDWXHGI-CMDGGOBGSA-N
MW269.35 g/mol
LogP2.62
Rot. Bonds4

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

(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 18192277) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID18192277
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccccc1C(C)NC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C16H19N3O/c1-12-6-4-5-7-15(12)13(2)18-16(20)9-8-14-10-17-19(3)11-14/h4-11,13H,1-3H3,(H,18,20)/b9-8+
InChIKeyNGDAXDZXDWXHGI-CMDGGOBGSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178
N-[1-(2-methylphenyl)ethyl]but-2-enamide
CID 78906695
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062005
2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115291040
(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-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
(E)-N-[(R)-cyclopropyl(phenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 31514981
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 78975582

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 18192277) is (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1ccccc1C(C)NC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is NGDAXDZXDWXHGI-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-6-4-5-7-15(12)13(2)18-16(20)9-8-14-10-17-19(3)11-14/h4-11,13H,1-3H3,(H,18,20)/b9-8+.
What are the key properties of (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 269.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 18192277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).