4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C18H19N3O5S2 — CID 40921295

IUPAC4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2cccs2)C1
InChIInChI=1S/C18H19N3O5S2/c1-28(25,26)20-13-6-3-2-5-12(13)14-11-15(16-7-4-10-27-16)21(19-14)17(22)8-9-18(23)24/h2-7,10,15,20H,8-9,11H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyWXPDQSKXMQGKFC-OAHLLOKOSA-N
MW421.50 g/mol
LogP2.66
Rot. Bonds7

About 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 40921295) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID40921295
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2cccs2)C1
InChIInChI=1S/C18H19N3O5S2/c1-28(25,26)20-13-6-3-2-5-12(13)14-11-15(16-7-4-10-27-16)21(19-14)17(22)8-9-18(23)24/h2-7,10,15,20H,8-9,11H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyWXPDQSKXMQGKFC-OAHLLOKOSA-N
XLogP2.66
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51456948
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136544253
4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51474822
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51701306
N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 30886618
N-[2-[(3R)-3-(4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41418321
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
N-[2-[5-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053202
N-[2-[3-(3-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71946477
N-[2-[3-(3-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71906254
N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41062412

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 40921295) is 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2cccs2)C1.
What is the InChIKey of 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is WXPDQSKXMQGKFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-28(25,26)20-13-6-3-2-5-12(13)14-11-15(16-7-4-10-27-16)21(19-14)17(22)8-9-18(23)24/h2-7,10,15,20H,8-9,11H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 421.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 40921295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).