1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline

C36H39ClN4O4 — CID 160572300

IUPAC1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline
SMILESCC(=O)c1ccc(N(C)C)cc1.COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)[nH]n2)cc1.COc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C18H19N3O.C10H13NO.C8H7ClO2/c1-21(2)15-8-4-13(5-9-15)17-12-18(20-19-17)14-6-10-16(22-3)11-7-14;1-8(12)9-4-6-10(7-5-9)11(2)3;1-11-7-4-2-6(3-5-7)8(9)10/h4-12H,1-3H3,(H,19,20);4-7H,1-3H3;2-5H,1H3
InChIKeyRASAHCFRPSULGZ-UHFFFAOYSA-N
MW627.19 g/mol
LogP7.85
Rot. Bonds8

About 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline

1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline (PubChem CID 160572300) has the molecular formula C36H39ClN4O4 and a molecular weight of 627.19 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline
PubChem CID160572300
Molecular FormulaC36H39ClN4O4
Molecular Weight627.19 g/mol
Exact Mass626.27
IUPAC Name1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline
SMILESCC(=O)c1ccc(N(C)C)cc1.COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)[nH]n2)cc1.COc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C18H19N3O.C10H13NO.C8H7ClO2/c1-21(2)15-8-4-13(5-9-15)17-12-18(20-19-17)14-6-10-16(22-3)11-7-14;1-8(12)9-4-6-10(7-5-9)11(2)3;1-11-7-4-2-6(3-5-7)8(9)10/h4-12H,1-3H3,(H,19,20);4-7H,1-3H3;2-5H,1H3
InChIKeyRASAHCFRPSULGZ-UHFFFAOYSA-N
XLogP7.85
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.19
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-phenyl-1H-pyrazol-5-yl)phenyl]ethanone
CID 155037922
5-(4-bromophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888077
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 46091792
5-[4-(4-tert-butylphenyl)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole
CID 166627944
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
1-[2-(4-methoxyphenyl)-4-pyridinyl]ethanone
CID 141329056
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline?
The IUPAC name of 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline (CID 160572300) is 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline is CC(=O)c1ccc(N(C)C)cc1.COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)[nH]n2)cc1.COc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline?
The InChIKey is RASAHCFRPSULGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C10H13NO.C8H7ClO2/c1-21(2)15-8-4-13(5-9-15)17-12-18(20-19-17)14-6-10-16(22-3)11-7-14;1-8(12)9-4-6-10(7-5-9)11(2)3;1-11-7-4-2-6(3-5-7)8(9)10/h4-12H,1-3H3,(H,19,20);4-7H,1-3H3;2-5H,1H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline?
1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline has a molecular weight of 627.19 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]ethanone;4-methoxybenzoyl chloride;4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 160572300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).