1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide

C20H15F3N4O2 — CID 56508565

IUPAC1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)14-3-1-2-13(12-14)4-9-18(28)25-15-5-7-16(8-6-15)27-11-10-17(26-27)19(24)29/h1-12H,(H2,24,29)(H,25,28)/b9-4+
InChIKeyAOYXERUMBZZVNE-RUDMXATFSA-N
MW400.36 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide

1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 56508565) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide
PubChem CID56508565
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)14-3-1-2-13(12-14)4-9-18(28)25-15-5-7-16(8-6-15)27-11-10-17(26-27)19(24)29/h1-12H,(H2,24,29)(H,25,28)/b9-4+
InChIKeyAOYXERUMBZZVNE-RUDMXATFSA-N
XLogP3.64
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.64
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

(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
(E)-N-(4-amino-2-methylquinolin-6-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 15133402
N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74440295
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 7930086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide (CID 56508565) is 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide is NC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide?
The InChIKey is AOYXERUMBZZVNE-RUDMXATFSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)14-3-1-2-13(12-14)4-9-18(28)25-15-5-7-16(8-6-15)27-11-10-17(26-27)19(24)29/h1-12H,(H2,24,29)(H,25,28)/b9-4+.
What are the key properties of 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide?
1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 56508565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).