(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C25H18N4O — CID 30779165

IUPAC(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C25H18N4O/c1-2-19-8-6-10-22(16-19)27-24(30)14-13-21-18-29(23-11-4-3-5-12-23)28-25(21)20-9-7-15-26-17-20/h1,3-18H,(H,27,30)/b14-13+
InChIKeyNQYAJDATGMKXLU-BUHFOSPRSA-N
MW390.45 g/mol
LogP4.57
Rot. Bonds5

About (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 30779165) has the molecular formula C25H18N4O and a molecular weight of 390.45 g/mol. Its IUPAC name is (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID30779165
Molecular FormulaC25H18N4O
Molecular Weight390.45 g/mol
Exact Mass390.15
IUPAC Name(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C25H18N4O/c1-2-19-8-6-10-22(16-19)27-24(30)14-13-21-18-29(23-11-4-3-5-12-23)28-25(21)20-9-7-15-26-17-20/h1,3-18H,(H,27,30)/b14-13+
InChIKeyNQYAJDATGMKXLU-BUHFOSPRSA-N
XLogP4.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 98918748
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 26665432
3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide
CID 103599730
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 75671414
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 46554236
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
(E)-1-(3-hydroxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 9448234

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 30779165) is (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is C#Cc1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1.
What is the InChIKey of (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is NQYAJDATGMKXLU-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H18N4O/c1-2-19-8-6-10-22(16-19)27-24(30)14-13-21-18-29(23-11-4-3-5-12-23)28-25(21)20-9-7-15-26-17-20/h1,3-18H,(H,27,30)/b14-13+.
What are the key properties of (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 390.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 30779165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).