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

C16H17Cl2N3O3 — CID 119177582

IUPAC3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCC(=O)O
InChIInChI=1S/C16H17Cl2N3O3/c1-9-12(8-15(22)19-6-5-16(23)24)10(2)21(20-9)11-3-4-13(17)14(18)7-11/h3-4,7H,5-6,8H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyVBEFXVRUKPNFPR-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.93
Rot. Bonds6

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

3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 119177582) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
PubChem CID119177582
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCC(=O)O
InChIInChI=1S/C16H17Cl2N3O3/c1-9-12(8-15(22)19-6-5-16(23)24)10(2)21(20-9)11-3-4-13(17)14(18)7-11/h3-4,7H,5-6,8H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyVBEFXVRUKPNFPR-UHFFFAOYSA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[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-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]acetamide
CID 56559323
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 39040922
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
CID 75396405
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
CID 39459885
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119241593

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (CID 119177582) is 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[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)NCCC(=O)O.
What is the InChIKey of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is VBEFXVRUKPNFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-9-12(8-15(22)19-6-5-16(23)24)10(2)21(20-9)11-3-4-13(17)14(18)7-11/h3-4,7H,5-6,8H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
3-[[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, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119177582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).