methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

C21H16ClN3O2 — CID 28748473

IUPACmethyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C21H16ClN3O2/c1-27-21(26)17(12-23)11-18-14-25(13-15-6-5-9-19(22)10-15)24-20(18)16-7-3-2-4-8-16/h2-11,14H,13H2,1H3/b17-11+
InChIKeyYMLONDPZEUUTRT-GZTJUZNOSA-N
MW377.83 g/mol
LogP4.33
Rot. Bonds5

About methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 28748473) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID28748473
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Namemethyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C21H16ClN3O2/c1-27-21(26)17(12-23)11-18-14-25(13-15-6-5-9-19(22)10-15)24-20(18)16-7-3-2-4-8-16/h2-11,14H,13H2,1H3/b17-11+
InChIKeyYMLONDPZEUUTRT-GZTJUZNOSA-N
XLogP4.33
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (CID 28748473) is methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1cn(Cc2cccc(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is YMLONDPZEUUTRT-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-27-21(26)17(12-23)11-18-14-25(13-15-6-5-9-19(22)10-15)24-20(18)16-7-3-2-4-8-16/h2-11,14H,13H2,1H3/b17-11+.
What are the key properties of methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 377.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 28748473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).