(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide

C12H10ClF3N4OS — CID 86982829

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H10ClF3N4OS/c1-6-7(10(13)20(2)19-6)3-4-9(21)18-11-17-8(5-22-11)12(14,15)16/h3-5H,1-2H3,(H,17,18,21)/b4-3+
InChIKeyMWBGHBZEERLUSF-ONEGZZNKSA-N
MW350.75 g/mol
LogP3.51
Rot. Bonds3

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 86982829) has the molecular formula C12H10ClF3N4OS and a molecular weight of 350.75 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID86982829
Molecular FormulaC12H10ClF3N4OS
Molecular Weight350.75 g/mol
Exact Mass350.02
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H10ClF3N4OS/c1-6-7(10(13)20(2)19-6)3-4-9(21)18-11-17-8(5-22-11)12(14,15)16/h3-5H,1-2H3,(H,17,18,21)/b4-3+
InChIKeyMWBGHBZEERLUSF-ONEGZZNKSA-N
XLogP3.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 86982829) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is MWBGHBZEERLUSF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H10ClF3N4OS/c1-6-7(10(13)20(2)19-6)3-4-9(21)18-11-17-8(5-22-11)12(14,15)16/h3-5H,1-2H3,(H,17,18,21)/b4-3+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 350.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 86982829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).