1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione

C13H15N3O2S — CID 102810732

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
SMILESCCc1nn(C)cc1C(=O)CC(=O)c1csc(C)n1
InChIInChI=1S/C13H15N3O2S/c1-4-10-9(6-16(3)15-10)12(17)5-13(18)11-7-19-8(2)14-11/h6-7H,4-5H2,1-3H3
InChIKeyAMKHKFUQKYWVOP-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.20
Rot. Bonds5

About 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione

1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione (PubChem CID 102810732) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
PubChem CID102810732
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione
SMILESCCc1nn(C)cc1C(=O)CC(=O)c1csc(C)n1
InChIInChI=1S/C13H15N3O2S/c1-4-10-9(6-16(3)15-10)12(17)5-13(18)11-7-19-8(2)14-11/h6-7H,4-5H2,1-3H3
InChIKeyAMKHKFUQKYWVOP-UHFFFAOYSA-N
XLogP2.20
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Methyl-1,3-thiazol-4-yl)methyl]indazole-4,7-dione
CID 46702703
(2S)-3-[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97253147
1-[4-[(4-Bromo-1,3-thiazol-2-yl)methyl]-1-(difluoromethyl)pyrazol-3-yl]butane-1,3-dione
CID 175634390
2-(4-Methyl-1,3-thiazol-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanenitrile
CID 47569809
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 106784898
(3-Ethyl-1-methylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106785033
2-Methyl-4-(1-methyl-3-propanoylpyrazol-4-yl)-1,3-thiazole-5-carbaldehyde
CID 89819502
4-(5-Acetyl-2-methyl-1,3-thiazol-4-yl)-1-methylpyrazole-3-carbaldehyde
CID 89819510
4,12-Dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-7-one
CID 89819514
4,12-Dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
CID 89819516
1-[4-(1,3-Dimethylpyrazol-4-yl)-2-methyl-1,3-thiazol-5-yl]ethanone
CID 117761130
4-Methyl-6-[5-(4-methyl-3-oxopentyl)pyrazol-1-yl]-1-(2-methyl-1,3-thiazol-4-yl)hexan-3-one
CID 146261651

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione (CID 102810732) is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione is CCc1nn(C)cc1C(=O)CC(=O)c1csc(C)n1.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione?
The InChIKey is AMKHKFUQKYWVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-4-10-9(6-16(3)15-10)12(17)5-13(18)11-7-19-8(2)14-11/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione?
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione has a molecular weight of 277.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 102810732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).