(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C23H24ClN3O2 — CID 8865777

IUPAC(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCOc1cccc(Cn2nc(C)c(/C=C/C(=O)N[C@H](C)c3ccccc3)c2Cl)c1
InChIInChI=1S/C23H24ClN3O2/c1-16(19-9-5-4-6-10-19)25-22(28)13-12-21-17(2)26-27(23(21)24)15-18-8-7-11-20(14-18)29-3/h4-14,16H,15H2,1-3H3,(H,25,28)/b13-12+/t16-/m1/s1
InChIKeyWARQZTWXVUHYOM-CJTWTEFWSA-N
MW409.92 g/mol
LogP4.79
Rot. Bonds7

About (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 8865777) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID8865777
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCOc1cccc(Cn2nc(C)c(/C=C/C(=O)N[C@H](C)c3ccccc3)c2Cl)c1
InChIInChI=1S/C23H24ClN3O2/c1-16(19-9-5-4-6-10-19)25-22(28)13-12-21-17(2)26-27(23(21)24)15-18-8-7-11-20(14-18)29-3/h4-14,16H,15H2,1-3H3,(H,25,28)/b13-12+/t16-/m1/s1
InChIKeyWARQZTWXVUHYOM-CJTWTEFWSA-N
XLogP4.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.79
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

3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830519
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830513
[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937229
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9088503
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 30752863
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 8865777) is (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is COc1cccc(Cn2nc(C)c(/C=C/C(=O)N[C@H](C)c3ccccc3)c2Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is WARQZTWXVUHYOM-CJTWTEFWSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16(19-9-5-4-6-10-19)25-22(28)13-12-21-17(2)26-27(23(21)24)15-18-8-7-11-20(14-18)29-3/h4-14,16H,15H2,1-3H3,(H,25,28)/b13-12+/t16-/m1/s1.
What are the key properties of (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 409.92 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 8865777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).