(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C18H16N2OS — CID 19543323

IUPAC(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc(Cc3ccccc3)s2)cn1
InChIInChI=1S/C18H16N2OS/c1-20-13-15(12-19-20)18(21)10-9-16-7-8-17(22-16)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b10-9+
InChIKeyCYLATBZAPUHNFG-MDZDMXLPSA-N
MW308.41 g/mol
LogP3.97
Rot. Bonds5

About (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543323) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543323
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc(Cc3ccccc3)s2)cn1
InChIInChI=1S/C18H16N2OS/c1-20-13-15(12-19-20)18(21)10-9-16-7-8-17(22-16)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b10-9+
InChIKeyCYLATBZAPUHNFG-MDZDMXLPSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.97
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-(5-benzylthiophen-2-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560916
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215
(2E,4Z)-1-(1-methylpyrazol-4-yl)-5-phenylpenta-2,4-dien-1-one
CID 97462404
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19543332
(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543302
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905861
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
(Z)-1-(1-methylpyrazol-4-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 98526496
(E)-1-(1-methylpyrazol-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 47079842
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
N-(2-benzylphenyl)-1-methylpyrazole-4-carboxamide
CID 35294770

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543323) is (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2ccc(Cc3ccccc3)s2)cn1.
What is the InChIKey of (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is CYLATBZAPUHNFG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-20-13-15(12-19-20)18(21)10-9-16-7-8-17(22-16)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/b10-9+.
What are the key properties of (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 308.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-benzylthiophen-2-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).