(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide

C20H20F3N5O — CID 19392875

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C20H20F3N5O/c1-3-27-12-16(11-24-27)7-8-19(29)25-18-9-14(2)28(26-18)13-15-5-4-6-17(10-15)20(21,22)23/h4-12H,3,13H2,1-2H3,(H,25,26,29)/b8-7+
InChIKeyBCVASTPCZYPVFW-BQYQJAHWSA-N
MW403.41 g/mol
LogP4.13
Rot. Bonds6

About (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide

(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 19392875) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID19392875
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C20H20F3N5O/c1-3-27-12-16(11-24-27)7-8-19(29)25-18-9-14(2)28(26-18)13-15-5-4-6-17(10-15)20(21,22)23/h4-12H,3,13H2,1-2H3,(H,25,26,29)/b8-7+
InChIKeyBCVASTPCZYPVFW-BQYQJAHWSA-N
XLogP4.13
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.13
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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Related Compounds

(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452
N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
CID 19407564
2-(4-bromopyrazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392847
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345828
4-bromo-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345806
1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496389
2-ethoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392892
2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
3-methoxy-2-methyl-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345952
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide (CID 19392875) is (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is BCVASTPCZYPVFW-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-3-27-12-16(11-24-27)7-8-19(29)25-18-9-14(2)28(26-18)13-15-5-4-6-17(10-15)20(21,22)23/h4-12H,3,13H2,1-2H3,(H,25,26,29)/b8-7+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide?
(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 403.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 19392875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).