(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one

C23H21N3O — CID 167940306

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)c(C(=O)/C=C/c1cnn(Cc3ccccc3)c1)cn2C
InChIInChI=1S/C23H21N3O/c1-17-8-10-22-20(12-17)21(16-25(22)2)23(27)11-9-19-13-24-26(15-19)14-18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3/b11-9+
InChIKeyUOKQRSCCFMHULR-PKNBQFBNSA-N
MW355.44 g/mol
LogP4.63
Rot. Bonds5

About (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one

(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one (PubChem CID 167940306) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
PubChem CID167940306
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)c(C(=O)/C=C/c1cnn(Cc3ccccc3)c1)cn2C
InChIInChI=1S/C23H21N3O/c1-17-8-10-22-20(12-17)21(16-25(22)2)23(27)11-9-19-13-24-26(15-19)14-18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3/b11-9+
InChIKeyUOKQRSCCFMHULR-PKNBQFBNSA-N
XLogP4.63
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
CID 8531957
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
3-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 75365038
(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19562963
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-methylbenzamide
CID 8982077
(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 9085552

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one (CID 167940306) is (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one is Cc1ccc2c(c1)c(C(=O)/C=C/c1cnn(Cc3ccccc3)c1)cn2C.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one?
The InChIKey is UOKQRSCCFMHULR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H21N3O/c1-17-8-10-22-20(12-17)21(16-25(22)2)23(27)11-9-19-13-24-26(15-19)14-18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one?
(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one has a molecular weight of 355.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 167940306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).