(E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide

C12H16ClF3N4O — CID 146098011

IUPAC(E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H16ClF3N4O/c1-19(2)6-4-5-9(21)17-7-8-10(13)11(12(14,15)16)18-20(8)3/h4-5H,6-7H2,1-3H3,(H,17,21)/b5-4+
InChIKeyHINDEMOYTPOGGD-SNAWJCMRSA-N
MW324.73 g/mol
LogP1.83
Rot. Bonds5

About (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146098011) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
PubChem CID146098011
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name(E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H16ClF3N4O/c1-19(2)6-4-5-9(21)17-7-8-10(13)11(12(14,15)16)18-20(8)3/h4-5H,6-7H2,1-3H3,(H,17,21)/b5-4+
InChIKeyHINDEMOYTPOGGD-SNAWJCMRSA-N
XLogP1.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide (CID 146098011) is (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCc1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is HINDEMOYTPOGGD-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-19(2)6-4-5-9(21)17-7-8-10(13)11(12(14,15)16)18-20(8)3/h4-5H,6-7H2,1-3H3,(H,17,21)/b5-4+.
What are the key properties of (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 324.73 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146098011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).