(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide

C18H22ClN3O2 — CID 78854709

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NCCCO)c2Cl)cc1
InChIInChI=1S/C18H22ClN3O2/c1-13-4-6-15(7-5-13)12-22-18(19)16(14(2)21-22)8-9-17(24)20-10-3-11-23/h4-9,23H,3,10-12H2,1-2H3,(H,20,24)/b9-8+
InChIKeyBTKBUEAIZZDYST-CMDGGOBGSA-N
MW347.85 g/mol
LogP2.71
Rot. Bonds7

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide (PubChem CID 78854709) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
PubChem CID78854709
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NCCCO)c2Cl)cc1
InChIInChI=1S/C18H22ClN3O2/c1-13-4-6-15(7-5-13)12-22-18(19)16(14(2)21-22)8-9-17(24)20-10-3-11-23/h4-9,23H,3,10-12H2,1-2H3,(H,20,24)/b9-8+
InChIKeyBTKBUEAIZZDYST-CMDGGOBGSA-N
XLogP2.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
CID 78814262
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 39897463
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56584406
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55427316
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 55924142

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide (CID 78854709) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NCCCO)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide?
The InChIKey is BTKBUEAIZZDYST-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-4-6-15(7-5-13)12-22-18(19)16(14(2)21-22)8-9-17(24)20-10-3-11-23/h4-9,23H,3,10-12H2,1-2H3,(H,20,24)/b9-8+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide has a molecular weight of 347.85 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 78854709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).