(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide

C22H24N4O — CID 78837252

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c(C)n1
InChIInChI=1S/C22H24N4O/c1-14-13-15(2)23-17(4)22(14)24-21(27)12-11-20-16(3)25-26(18(20)5)19-9-7-6-8-10-19/h6-13H,1-5H3,(H,24,27)/b12-11+
InChIKeyWICCASHPDZVKQR-VAWYXSNFSA-N
MW360.46 g/mol
LogP4.46
Rot. Bonds4

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide (PubChem CID 78837252) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
PubChem CID78837252
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c(C)n1
InChIInChI=1S/C22H24N4O/c1-14-13-15(2)23-17(4)22(14)24-21(27)12-11-20-16(3)25-26(18(20)5)19-9-7-6-8-10-19/h6-13H,1-5H3,(H,24,27)/b12-11+
InChIKeyWICCASHPDZVKQR-VAWYXSNFSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 55727022
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 56532355
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide (CID 78837252) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c(C)n1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The InChIKey is WICCASHPDZVKQR-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H24N4O/c1-14-13-15(2)23-17(4)22(14)24-21(27)12-11-20-16(3)25-26(18(20)5)19-9-7-6-8-10-19/h6-13H,1-5H3,(H,24,27)/b12-11+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide has a molecular weight of 360.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 78837252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).