2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid

C21H20ClN3O4 — CID 24748188

IUPAC2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2c(C)c(C(=O)NCC(=O)O)nn2-c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c1-12-4-9-17(16(22)10-12)25-20(14-5-7-15(29-3)8-6-14)13(2)19(24-25)21(28)23-11-18(26)27/h4-10H,11H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyRBFXKRYJOXYOFX-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.63
Rot. Bonds6

About 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid

2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid (PubChem CID 24748188) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid
PubChem CID24748188
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2c(C)c(C(=O)NCC(=O)O)nn2-c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c1-12-4-9-17(16(22)10-12)25-20(14-5-7-15(29-3)8-6-14)13(2)19(24-25)21(28)23-11-18(26)27/h4-10H,11H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyRBFXKRYJOXYOFX-UHFFFAOYSA-N
XLogP3.63
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 154648361
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 25260694
5-[[1-(4-chloro-2-methylphenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 24748077
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
1-(2,4-dichloro-3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 68803235

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid (CID 24748188) is 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid is COc1ccc(-c2c(C)c(C(=O)NCC(=O)O)nn2-c2ccc(C)cc2Cl)cc1.
What is the InChIKey of 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid?
The InChIKey is RBFXKRYJOXYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12-4-9-17(16(22)10-12)25-20(14-5-7-15(29-3)8-6-14)13(2)19(24-25)21(28)23-11-18(26)27/h4-10H,11H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid?
2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 413.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 24748188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).