(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

C18H17N3O — CID 19559203

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2cccc(-n3cccc3)c2)cnn1C
InChIInChI=1S/C18H17N3O/c1-14-16(13-19-20(14)2)8-9-18(22)15-6-5-7-17(12-15)21-10-3-4-11-21/h3-13H,1-2H3/b9-8+
InChIKeyQPYVBCRIDNBAHK-CMDGGOBGSA-N
MW291.35 g/mol
LogP3.42
Rot. Bonds4

About (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559203) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559203
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2cccc(-n3cccc3)c2)cnn1C
InChIInChI=1S/C18H17N3O/c1-14-16(13-19-20(14)2)8-9-18(22)15-6-5-7-17(12-15)21-10-3-4-11-21/h3-13H,1-2H3/b9-8+
InChIKeyQPYVBCRIDNBAHK-CMDGGOBGSA-N
XLogP3.42
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.42
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

(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17023046
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559242
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 109468535
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565535
3-(1,5-dimethylpyrazol-4-yl)-N,N-dimethylprop-2-enamide
CID 138114943
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559384
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560591

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559203) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2cccc(-n3cccc3)c2)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is QPYVBCRIDNBAHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3O/c1-14-16(13-19-20(14)2)8-9-18(22)15-6-5-7-17(12-15)21-10-3-4-11-21/h3-13H,1-2H3/b9-8+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).