5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid

C17H19Cl2N3O4 — CID 39853956

IUPAC5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCCC(=O)O
InChIInChI=1S/C17H19Cl2N3O4/c1-10-17(20-15(23)4-3-5-16(24)25)11(2)22(21-10)9-26-14-7-6-12(18)8-13(14)19/h6-8H,3-5,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHCRLBZYXXNZQEF-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.04
Rot. Bonds8

About 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid

5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid (PubChem CID 39853956) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
PubChem CID39853956
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Name5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
SMILESCc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCCC(=O)O
InChIInChI=1S/C17H19Cl2N3O4/c1-10-17(20-15(23)4-3-5-16(24)25)11(2)22(21-10)9-26-14-7-6-12(18)8-13(14)19/h6-8H,3-5,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyHCRLBZYXXNZQEF-UHFFFAOYSA-N
XLogP4.04
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxypropanamide
CID 39853747
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-2-carboxamide
CID 39853363
6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56725302
1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 39854204
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide
CID 39853354
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-carboxamide
CID 39854201
2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504399
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 35525710
2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493579
N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 35525484
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid (CID 39853956) is 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid is Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid?
The InChIKey is HCRLBZYXXNZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-10-17(20-15(23)4-3-5-16(24)25)11(2)22(21-10)9-26-14-7-6-12(18)8-13(14)19/h6-8H,3-5,9H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid?
5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 400.26 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 39853956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).