methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate

C17H20ClN3O3S — CID 41143878

IUPACmethyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C17H20ClN3O3S/c1-24-17(23)15(7-8-25-2)20-16(22)13-9-19-21(11-13)10-12-5-3-4-6-14(12)18/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyDRVHQZBJSVVWHQ-HNNXBMFYSA-N
MW381.89 g/mol
LogP2.61
Rot. Bonds8

About methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 41143878) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID41143878
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Namemethyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C17H20ClN3O3S/c1-24-17(23)15(7-8-25-2)20-16(22)13-9-19-21(11-13)10-12-5-3-4-6-14(12)18/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyDRVHQZBJSVVWHQ-HNNXBMFYSA-N
XLogP2.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406
1-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 51272109
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-pyridin-3-ylethyl]pyrazole-4-carboxamide
CID 51647994
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
1-[(2-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 39684663
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 25440796
1-[(2-chlorophenyl)methyl]-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 38759533
1-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazole-4-carboxamide
CID 18281965
2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242645
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate (CID 41143878) is methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DRVHQZBJSVVWHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-24-17(23)15(7-8-25-2)20-16(22)13-9-19-21(11-13)10-12-5-3-4-6-14(12)18/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 381.89 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 41143878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).