methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate

C24H27ClN4O3S — CID 143890983

IUPACmethyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate
SMILESCCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(SCCC(=O)OC)c1
InChIInChI=1S/C24H27ClN4O3S/c1-4-5-21(17-10-12-26-22(14-17)33-13-11-23(30)32-3)28-24(31)20-15-27-29(16(20)2)19-8-6-18(25)7-9-19/h6-10,12,14-15,21H,4-5,11,13H2,1-3H3,(H,28,31)
InChIKeyVWSSGRLWOOQOAK-UHFFFAOYSA-N
MW487.03 g/mol
LogP5.16
Rot. Bonds10

About methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate

methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate (PubChem CID 143890983) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate
PubChem CID143890983
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Namemethyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate
SMILESCCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(SCCC(=O)OC)c1
InChIInChI=1S/C24H27ClN4O3S/c1-4-5-21(17-10-12-26-22(14-17)33-13-11-23(30)32-3)28-24(31)20-15-27-29(16(20)2)19-8-6-18(25)7-9-19/h6-10,12,14-15,21H,4-5,11,13H2,1-3H3,(H,28,31)
InChIKeyVWSSGRLWOOQOAK-UHFFFAOYSA-N
XLogP5.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate
CID 143890982
1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide
CID 143890992
1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide
CID 143891024
1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide
CID 58443410
methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
CID 60568769
ethyl 3-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55879747
1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane
CID 162163375
1-(4-chlorophenyl)-N-[1-[5-(dimethylsulfamoyl)-3-pyridinyl]butyl]-5-methylpyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-[1-[6-(oxan-4-ylmethylsulfonyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-(1-pyridin-3-ylbutyl)pyrazole-4-carboxamide
CID 159806647
5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 114920107
1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128
ethane;1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfanyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 143965573
N-[2-(4-chlorophenyl)ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91440664

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate (CID 143890983) is methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate is CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(SCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is VWSSGRLWOOQOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-4-5-21(17-10-12-26-22(14-17)33-13-11-23(30)32-3)28-24(31)20-15-27-29(16(20)2)19-8-6-18(25)7-9-19/h6-10,12,14-15,21H,4-5,11,13H2,1-3H3,(H,28,31).
What are the key properties of methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate?
methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 487.03 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 143890983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).