(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C14H15ClN2OS — CID 19558590

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCCn1cc(Cl)c(/C=C/C(=O)c2cc(C)sc2C)n1
InChIInChI=1S/C14H15ClN2OS/c1-4-17-8-12(15)13(16-17)5-6-14(18)11-7-9(2)19-10(11)3/h5-8H,4H2,1-3H3/b6-5+
InChIKeyYPYFVVMJWMHQLL-AATRIKPKSA-N
MW294.81 g/mol
LogP4.13
Rot. Bonds4

About (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 19558590) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID19558590
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCCn1cc(Cl)c(/C=C/C(=O)c2cc(C)sc2C)n1
InChIInChI=1S/C14H15ClN2OS/c1-4-17-8-12(15)13(16-17)5-6-14(18)11-7-9(2)19-10(11)3/h5-8H,4H2,1-3H3/b6-5+
InChIKeyYPYFVVMJWMHQLL-AATRIKPKSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(5-methyl-1H-imidazol-4-yl)prop-2-en-1-one
CID 14987263
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 57396404
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9211512
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 19551082
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568874
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567653
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 19558590) is (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is CCn1cc(Cl)c(/C=C/C(=O)c2cc(C)sc2C)n1.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is YPYFVVMJWMHQLL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-4-17-8-12(15)13(16-17)5-6-14(18)11-7-9(2)19-10(11)3/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 294.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19558590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).