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

C16H16F3N3O — CID 31843271

IUPAC(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O/c1-21(10-13-9-20-22(2)11-13)15(23)7-6-12-4-3-5-14(8-12)16(17,18)19/h3-9,11H,10H2,1-2H3/b7-6+
InChIKeyAJAKHBCWMRKTNI-VOTSOKGWSA-N
MW323.32 g/mol
LogP3.11
Rot. Bonds4

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

(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 31843271) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID31843271
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O/c1-21(10-13-9-20-22(2)11-13)15(23)7-6-12-4-3-5-14(8-12)16(17,18)19/h3-9,11H,10H2,1-2H3/b7-6+
InChIKeyAJAKHBCWMRKTNI-VOTSOKGWSA-N
XLogP3.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846661
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850646
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 75364057
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19278361
(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 75510679
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 31843271) is (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(Cc1cnn(C)c1)C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AJAKHBCWMRKTNI-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-21(10-13-9-20-22(2)11-13)15(23)7-6-12-4-3-5-14(8-12)16(17,18)19/h3-9,11H,10H2,1-2H3/b7-6+.
What are the key properties of (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 323.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 31843271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).