(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide

C29H34N4O3 — CID 60534874

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide
SMILESCCC(NC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)c1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C29H34N4O3/c1-4-26(25-14-8-9-15-27(25)36-20-29(35)32-18-10-11-19-32)30-28(34)17-16-24-21(2)31-33(22(24)3)23-12-6-5-7-13-23/h5-9,12-17,26H,4,10-11,18-20H2,1-3H3,(H,30,34)/b17-16+
InChIKeyMPFDJQUJOBJZLU-WUKNDPDISA-N
MW486.62 g/mol
LogP4.77
Rot. Bonds9

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide (PubChem CID 60534874) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide
PubChem CID60534874
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide
SMILESCCC(NC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)c1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C29H34N4O3/c1-4-26(25-14-8-9-15-27(25)36-20-29(35)32-18-10-11-19-32)30-28(34)17-16-24-21(2)31-33(22(24)3)23-12-6-5-7-13-23/h5-9,12-17,26H,4,10-11,18-20H2,1-3H3,(H,30,34)/b17-16+
InChIKeyMPFDJQUJOBJZLU-WUKNDPDISA-N
XLogP4.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
2-(2-methylphenoxy)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide
CID 55901922
4-(5-methylpyrazol-1-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide
CID 55902810
2-methoxy-N-[(1S)-1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide
CID 94620134
N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-2-phenylacetamide
CID 55958604
1-(2-fluorophenyl)-5-methyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]pyrazole-4-carboxamide
CID 55902558
3,4-dichloro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide
CID 60534577
N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55902181
2-amino-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]pentanamide;hydrochloride
CID 119288275
3-(4-methylphenyl)sulfonyl-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]propanamide
CID 55901152
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 56532355

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide (CID 60534874) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide is CCC(NC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)c1ccccc1OCC(=O)N1CCCC1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide?
The InChIKey is MPFDJQUJOBJZLU-WUKNDPDISA-N. The full InChI is InChI=1S/C29H34N4O3/c1-4-26(25-14-8-9-15-27(25)36-20-29(35)32-18-10-11-19-32)30-28(34)17-16-24-21(2)31-33(22(24)3)23-12-6-5-7-13-23/h5-9,12-17,26H,4,10-11,18-20H2,1-3H3,(H,30,34)/b17-16+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide has a molecular weight of 486.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]prop-2-enamide is sourced from PubChem (CID 60534874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).