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

C14H16N2OS — CID 6261005

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1
InChIInChI=1S/C14H16N2OS/c1-4-12-6-8-14(18-12)13(17)7-5-11-9-15-16(3)10(11)2/h5-9H,4H2,1-3H3/b7-5+
InChIKeyDYJOGMNJJBXKCS-FNORWQNLSA-N
MW260.36 g/mol
LogP3.25
Rot. Bonds4

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

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 6261005) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
PubChem CID6261005
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1
InChIInChI=1S/C14H16N2OS/c1-4-12-6-8-14(18-12)13(17)7-5-11-9-15-16(3)10(11)2/h5-9H,4H2,1-3H3/b7-5+
InChIKeyDYJOGMNJJBXKCS-FNORWQNLSA-N
XLogP3.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 6261005) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is DYJOGMNJJBXKCS-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-12-6-8-14(18-12)13(17)7-5-11-9-15-16(3)10(11)2/h5-9H,4H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 260.36 g/mol, XLogP of 3.25, 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-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6261005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).