4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C18H18N3O6S- — CID 7081161

IUPAC4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccco3)C2)c1
InChIInChI=1S/C18H19N3O6S/c1-28(25,26)20-13-5-2-4-12(10-13)14-11-15(16-6-3-9-27-16)21(19-14)17(22)7-8-18(23)24/h2-6,9-10,15,20H,7-8,11H2,1H3,(H,23,24)/p-1/t15-/m0/s1
InChIKeyRSRVIBAZJGOIGI-HNNXBMFYSA-M
MW404.42 g/mol
LogP0.86
Rot. Bonds7

About 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 7081161) has the molecular formula C18H18N3O6S- and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID7081161
Molecular FormulaC18H18N3O6S-
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccco3)C2)c1
InChIInChI=1S/C18H19N3O6S/c1-28(25,26)20-13-5-2-4-12(10-13)14-11-15(16-6-3-9-27-16)21(19-14)17(22)7-8-18(23)24/h2-6,9-10,15,20H,7-8,11H2,1H3,(H,23,24)/p-1/t15-/m0/s1
InChIKeyRSRVIBAZJGOIGI-HNNXBMFYSA-M
XLogP0.86
TPSA132.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-(cyclohexanecarbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 18553452
N-[3-[(3R)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 51701433
N-[3-[(3S)-2-(5-bromofuran-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967931
5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6977867
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide
CID 124886362
4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41029695
N-[3-[2-(4-fluorophenyl)sulfonyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5181205
4-[(3S)-3-[4-(dimethylamino)phenyl]-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41043910
N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 20851872
N-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 7081161) is 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccco3)C2)c1.
What is the InChIKey of 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is RSRVIBAZJGOIGI-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H19N3O6S/c1-28(25,26)20-13-5-2-4-12(10-13)14-11-15(16-6-3-9-27-16)21(19-14)17(22)7-8-18(23)24/h2-6,9-10,15,20H,7-8,11H2,1H3,(H,23,24)/p-1/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 404.42 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 7081161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).