3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid

C15H15Cl2N3O3 — CID 119228450

IUPAC3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)C(=O)O
InChIInChI=1S/C15H15Cl2N3O3/c1-9(15(22)23)8-19(2)14(21)13-5-6-20(18-13)10-3-4-11(16)12(17)7-10/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyCBAZSGHWFIZGCD-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.97
Rot. Bonds5

About 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228450) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228450
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Name3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)C(=O)O
InChIInChI=1S/C15H15Cl2N3O3/c1-9(15(22)23)8-19(2)14(21)13-5-6-20(18-13)10-3-4-11(16)12(17)7-10/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyCBAZSGHWFIZGCD-UHFFFAOYSA-N
XLogP2.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminopropan-2-yl)-1-(3,4-dichlorophenyl)-N-methylpyrazole-3-carboxamide;hydrochloride
CID 119582677
6-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 119220055
N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119586641
1-[3-chloro-4-(1-hydroxyethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64780401
3-[methyl-(1-phenylpyrazole-3-carbonyl)amino]propanoic acid
CID 60988552
N-(2-anilino-2-oxoethyl)-1-(3-chlorophenyl)-N-methylpyrazole-3-carboxamide
CID 51122600
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111769
N-(6-chloropyridazin-3-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide
CID 99123185
1-(3-chlorophenyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrazole-3-carboxamide
CID 55925389
3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228298
2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178472
1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 64780391

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119228450) is 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)C(=O)O.
What is the InChIKey of 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is CBAZSGHWFIZGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-9(15(22)23)8-19(2)14(21)13-5-6-20(18-13)10-3-4-11(16)12(17)7-10/h3-7,9H,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 356.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).