2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

C15H16ClN3O3S — CID 119242645

IUPAC2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C15H16ClN3O3S/c16-13-4-2-1-3-11(13)8-19-9-12(7-18-19)15(22)17-5-6-23-10-14(20)21/h1-4,7,9H,5-6,8,10H2,(H,17,22)(H,20,21)
InChIKeyJWGRNSBXVNHEAV-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.13
Rot. Bonds8

About 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242645) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242645
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C15H16ClN3O3S/c16-13-4-2-1-3-11(13)8-19-9-12(7-18-19)15(22)17-5-6-23-10-14(20)21/h1-4,7,9H,5-6,8,10H2,(H,17,22)(H,20,21)
InChIKeyJWGRNSBXVNHEAV-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.13
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

1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide
CID 9470407
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]pyrazole-4-carboxamide
CID 9365827
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
1-[(2-chlorophenyl)methyl]-N-cyclopentylpyrazole-4-carboxamide
CID 25392689
1-[(2-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 39684663
1-[(2-chlorophenyl)methyl]-N-[3-(cyclopropylmethoxy)propyl]pyrazole-4-carboxamide
CID 18132255
1-[(2-chlorophenyl)methyl]-N-(4-hydroxycyclohexyl)pyrazole-4-carboxamide
CID 75361341
1-[(2-chlorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34450094
1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 34380199
1-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 51272109
2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253710
1-[(2-chlorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)pyrazole-4-carboxamide;hydrochloride
CID 119393831

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119242645) is 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is JWGRNSBXVNHEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c16-13-4-2-1-3-11(13)8-19-9-12(7-18-19)15(22)17-5-6-23-10-14(20)21/h1-4,7,9H,5-6,8,10H2,(H,17,22)(H,20,21).
What are the key properties of 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 353.83 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).