(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide

C21H29N3O — CID 19456559

IUPAC(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCn1nc(C)c(CN(C)C(=O)/C=C/c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C21H29N3O/c1-7-24-17(5)20(16(4)22-24)14-23(6)21(25)13-10-18-8-11-19(12-9-18)15(2)3/h8-13,15H,7,14H2,1-6H3/b13-10+
InChIKeySRWKLPZFWHLFIU-JLHYYAGUSA-N
MW339.48 g/mol
LogP4.32
Rot. Bonds6

About (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 19456559) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID19456559
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCn1nc(C)c(CN(C)C(=O)/C=C/c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C21H29N3O/c1-7-24-17(5)20(16(4)22-24)14-23(6)21(25)13-10-18-8-11-19(12-9-18)15(2)3/h8-13,15H,7,14H2,1-6H3/b13-10+
InChIKeySRWKLPZFWHLFIU-JLHYYAGUSA-N
XLogP4.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19456541
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 9118596
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzamide
CID 19454034
(Z)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 97428954
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 19454035
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2-dimethylpropanamide
CID 19540193
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 19575675
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethoxy-N-methylbenzamide
CID 19454037
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 76911218
4-chloro-1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19575158
(E)-N,N-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6140170
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 19456559) is (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide is CCn1nc(C)c(CN(C)C(=O)/C=C/c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is SRWKLPZFWHLFIU-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H29N3O/c1-7-24-17(5)20(16(4)22-24)14-23(6)21(25)13-10-18-8-11-19(12-9-18)15(2)3/h8-13,15H,7,14H2,1-6H3/b13-10+.
What are the key properties of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 19456559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).