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

C14H16N2OS — CID 5062474

IUPAC3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=Cc2cnn(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
InChIKeyDYJOGMNJJBXKCS-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.25
Rot. Bonds4

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

3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 5062474) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
PubChem CID5062474
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=Cc2cnn(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
InChIKeyDYJOGMNJJBXKCS-UHFFFAOYSA-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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Related Compounds

(Z)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 92956762
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(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-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17023046
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-3-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
3-[3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]-7-hydroxychromen-2-one
CID 171131463
(E)-1-(5-ethylthiophen-2-yl)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19557100

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 5062474) is 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)C=Cc2cnn(C)c2C)s1.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is DYJOGMNJJBXKCS-UHFFFAOYSA-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.
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
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 3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 5062474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).