2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid

C16H17Cl2N3O3 — CID 119225822

IUPAC2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C16H17Cl2N3O3/c1-8-12(7-15(22)19-9(2)16(23)24)10(3)21(20-8)11-4-5-13(17)14(18)6-11/h4-6,9H,7H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyDDBUFBNUPSPNOF-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.93
Rot. Bonds5

About 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid

2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 119225822) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
PubChem CID119225822
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C16H17Cl2N3O3/c1-8-12(7-15(22)19-9(2)16(23)24)10(3)21(20-8)11-4-5-13(17)14(18)6-11/h4-6,9H,7H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyDDBUFBNUPSPNOF-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
CID 39459885
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
CID 75396405
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 38954829
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (CID 119225822) is 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is DDBUFBNUPSPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-8-12(7-15(22)19-9(2)16(23)24)10(3)21(20-8)11-4-5-13(17)14(18)6-11/h4-6,9H,7H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 370.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119225822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).