(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C21H30N4O — CID 43048471

IUPAC(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC)C(CNC(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1
InChIInChI=1S/C21H30N4O/c1-6-25(7-2)20(18-11-9-8-10-12-18)15-22-21(26)14-13-19-16(3)23-24(5)17(19)4/h8-14,20H,6-7,15H2,1-5H3,(H,22,26)/b14-13+
InChIKeyWGZYFGJNDATSBG-BUHFOSPRSA-N
MW354.50 g/mol
LogP3.25
Rot. Bonds8

About (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 43048471) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID43048471
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC)C(CNC(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1
InChIInChI=1S/C21H30N4O/c1-6-25(7-2)20(18-11-9-8-10-12-18)15-22-21(26)14-13-19-16(3)23-24(5)17(19)4/h8-14,20H,6-7,15H2,1-5H3,(H,22,26)/b14-13+
InChIKeyWGZYFGJNDATSBG-BUHFOSPRSA-N
XLogP3.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43072488
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 47013784
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38284059
(Z)-N-[(2S)-2-(diethylamino)-2-phenylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 98439360
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 43048471) is (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is CCN(CC)C(CNC(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1.
What is the InChIKey of (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is WGZYFGJNDATSBG-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H30N4O/c1-6-25(7-2)20(18-11-9-8-10-12-18)15-22-21(26)14-13-19-16(3)23-24(5)17(19)4/h8-14,20H,6-7,15H2,1-5H3,(H,22,26)/b14-13+.
What are the key properties of (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 354.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 43048471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).