(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide

C25H26N4O2 — CID 46616368

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-18-23(19(2)29(27-18)22-7-4-3-5-8-22)14-15-24(30)26-17-20-10-12-21(13-11-20)28-16-6-9-25(28)31/h3-5,7-8,10-15H,6,9,16-17H2,1-2H3,(H,26,30)/b15-14+
InChIKeyBSZICOSBDFDROF-CCEZHUSRSA-N
MW414.51 g/mol
LogP3.95
Rot. Bonds6

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 46616368) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID46616368
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C25H26N4O2/c1-18-23(19(2)29(27-18)22-7-4-3-5-8-22)14-15-24(30)26-17-20-10-12-21(13-11-20)28-16-6-9-25(28)31/h3-5,7-8,10-15H,6,9,16-17H2,1-2H3,(H,26,30)/b15-14+
InChIKeyBSZICOSBDFDROF-CCEZHUSRSA-N
XLogP3.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.95
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611227
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 24501752
(E)-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 46692727
(E)-3-(5-methylthiophen-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589449
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
(E)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-quinoxalin-2-ylprop-2-enamide
CID 27172047
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide (CID 46616368) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is BSZICOSBDFDROF-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-23(19(2)29(27-18)22-7-4-3-5-8-22)14-15-24(30)26-17-20-10-12-21(13-11-20)28-16-6-9-25(28)31/h3-5,7-8,10-15H,6,9,16-17H2,1-2H3,(H,26,30)/b15-14+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 46616368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).