(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide

C21H18F3N3O3 — CID 84565685

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2n[nH]c(C(F)(F)F)c2-c2ccccc2)cc1OC
InChIInChI=1S/C21H18F3N3O3/c1-29-15-10-8-13(12-16(15)30-2)9-11-17(28)25-20-18(14-6-4-3-5-7-14)19(26-27-20)21(22,23)24/h3-12H,1-2H3,(H2,25,26,27,28)/b11-9+
InChIKeyAEDGHGAPFPKYJY-PKNBQFBNSA-N
MW417.39 g/mol
LogP4.76
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide (PubChem CID 84565685) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide
PubChem CID84565685
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2n[nH]c(C(F)(F)F)c2-c2ccccc2)cc1OC
InChIInChI=1S/C21H18F3N3O3/c1-29-15-10-8-13(12-16(15)30-2)9-11-17(28)25-20-18(14-6-4-3-5-7-14)19(26-27-20)21(22,23)24/h3-12H,1-2H3,(H2,25,26,27,28)/b11-9+
InChIKeyAEDGHGAPFPKYJY-PKNBQFBNSA-N
XLogP4.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(E)-3-(3,4-dimethoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 2426610
(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 2329721
N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 84565036
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-3-phenylprop-2-enamide
CID 7693268
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(4-methoxy-3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 5083479
(E)-3-(3,4-dimethoxyphenyl)-N-(2-methylquinolin-4-yl)prop-2-enamide
CID 2331797

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide (CID 84565685) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2n[nH]c(C(F)(F)F)c2-c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide?
The InChIKey is AEDGHGAPFPKYJY-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-29-15-10-8-13(12-16(15)30-2)9-11-17(28)25-20-18(14-6-4-3-5-7-14)19(26-27-20)21(22,23)24/h3-12H,1-2H3,(H2,25,26,27,28)/b11-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide has a molecular weight of 417.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 84565685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).