2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid

C16H17Cl2N3O3 — CID 120518481

IUPAC2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1)C(=O)O
InChIInChI=1S/C16H17Cl2N3O3/c1-4-16(3,15(23)24)19-14(22)13-7-9(2)21(20-13)10-5-6-11(17)12(18)8-10/h5-8H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeySDHPAYMESFVMLY-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.47
Rot. Bonds5

About 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid

2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 120518481) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid
PubChem CID120518481
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1)C(=O)O
InChIInChI=1S/C16H17Cl2N3O3/c1-4-16(3,15(23)24)19-14(22)13-7-9(2)21(20-13)10-5-6-11(17)12(18)8-10/h5-8H,4H2,1-3H3,(H,19,22)(H,23,24)
InChIKeySDHPAYMESFVMLY-UHFFFAOYSA-N
XLogP3.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
CID 120516669
1-(3-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110002325
1-(3,4-dichlorophenyl)-5-methyl-N-pyrazin-2-ylpyrazole-3-carboxamide
CID 99611243
2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120520399
4-methyl-4-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 120519400
2-[(5-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793461
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199063
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
CID 119199529
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
CID 79791567
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 167924767
1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120533881

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid (CID 120518481) is 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1)C(=O)O.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is SDHPAYMESFVMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-4-16(3,15(23)24)19-14(22)13-7-9(2)21(20-13)10-5-6-11(17)12(18)8-10/h5-8H,4H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 370.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 120518481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).