2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid

C17H20ClN3O3S — CID 119241593

IUPAC2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCSCC(=O)O
InChIInChI=1S/C17H20ClN3O3S/c1-11-15(9-16(22)19-7-8-25-10-17(23)24)12(2)21(20-11)14-5-3-13(18)4-6-14/h3-6H,7-10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyPHFMTAWPLHNXAY-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.62
Rot. Bonds8

About 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241593) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241593
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCSCC(=O)O
InChIInChI=1S/C17H20ClN3O3S/c1-11-15(9-16(22)19-7-8-25-10-17(23)24)12(2)21(20-11)14-5-3-13(18)4-6-14/h3-6H,7-10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyPHFMTAWPLHNXAY-UHFFFAOYSA-N
XLogP2.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55760355
N-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]pyridine-3-carboxamide
CID 55765954
4-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203821
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445786
N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 56581409
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid (CID 119241593) is 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is PHFMTAWPLHNXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-11-15(9-16(22)19-7-8-25-10-17(23)24)12(2)21(20-11)14-5-3-13(18)4-6-14/h3-6H,7-10H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 381.89 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).