(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one

C10H9N3OS — CID 122635097

IUPAC(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)c1nccs1
InChIInChI=1S/C10H9N3OS/c1-13-8(4-5-12-13)2-3-9(14)10-11-6-7-15-10/h2-7H,1H3/b3-2+
InChIKeyCBIWWMISDDOZRR-NSCUHMNNSA-N
MW219.27 g/mol
LogP1.77
Rot. Bonds3

About (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one

(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 122635097) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID122635097
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCn1nccc1/C=C/C(=O)c1nccs1
InChIInChI=1S/C10H9N3OS/c1-13-8(4-5-12-13)2-3-9(14)10-11-6-7-15-10/h2-7H,1H3/b3-2+
InChIKeyCBIWWMISDDOZRR-NSCUHMNNSA-N
XLogP1.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(Cyclopropylmethyl)pyrazol-3-yl]ethenyl]-1,3-thiazole
CID 126834072
5-Bromo-2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole
CID 127265822
(E)-3-(2-(1-methyl-1H-pyrazol-4-yl)thiazol-4-yl)acryloyl azide
CID 117772640
(E)-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 117774022
1-(3,5-Dimethylpyrazol-1-yl)-3-(1,3-thiazol-2-yl)propan-2-one
CID 118531720
(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
CID 138641253
3-[2-(1-Methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enoyl azide
CID 154051409
1-(3,5-Dimethylpyrazol-1-yl)-3-(1,3-thiazol-2-yl)propan-2-one;propane
CID 162038894
3-[2-(1-Methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 173562426
1-[4-(1,3-Dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]ethanone
CID 65194405
1-[2-(1-Methylpyrazol-3-yl)-1,3-thiazol-4-yl]ethanone
CID 65198190
3-(1-Ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 72136967

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 122635097) is (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one is Cn1nccc1/C=C/C(=O)c1nccs1.
What is the InChIKey of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is CBIWWMISDDOZRR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-13-8(4-5-12-13)2-3-9(14)10-11-6-7-15-10/h2-7H,1H3/b3-2+.
What are the key properties of (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 219.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 122635097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).