2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide

C21H21Cl2N3O3 — CID 60509074

IUPAC2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)ccc1O
InChIInChI=1S/C21H21Cl2N3O3/c1-12-16(13(2)26(25-12)18-6-5-15(22)9-17(18)23)10-21(28)24-11-14-4-7-19(27)20(8-14)29-3/h4-9,27H,10-11H2,1-3H3,(H,24,28)
InChIKeyIXVMXBFJTAKBJT-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.37
Rot. Bonds6

About 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide

2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide (PubChem CID 60509074) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
PubChem CID60509074
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)ccc1O
InChIInChI=1S/C21H21Cl2N3O3/c1-12-16(13(2)26(25-12)18-6-5-15(22)9-17(18)23)10-21(28)24-11-14-4-7-19(27)20(8-14)29-3/h4-9,27H,10-11H2,1-3H3,(H,24,28)
InChIKeyIXVMXBFJTAKBJT-UHFFFAOYSA-N
XLogP4.37
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
CID 119171332
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 60508564
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]acetamide
CID 55800468
5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
CID 119234526
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 46491494
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514667
N-[(2S)-1-aminopropan-2-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 120506491
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-ylacetamide
CID 119390343
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9377721
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55797450

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide (CID 60509074) is 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)ccc1O.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The InChIKey is IXVMXBFJTAKBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-12-16(13(2)26(25-12)18-6-5-15(22)9-17(18)23)10-21(28)24-11-14-4-7-19(27)20(8-14)29-3/h4-9,27H,10-11H2,1-3H3,(H,24,28).
What are the key properties of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide has a molecular weight of 434.32 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 60509074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).