4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C20H19ClFN3O5S — CID 92699781

IUPAC4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C20H19ClFN3O5S/c1-31(29,30)24-13-7-5-12(6-8-13)16-11-17(20-14(21)3-2-4-15(20)22)25(23-16)18(26)9-10-19(27)28/h2-8,17,24H,9-11H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyKQYGHMYNMKRKHA-QGZVFWFLSA-N
MW467.91 g/mol
LogP3.39
Rot. Bonds7

About 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 92699781) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID92699781
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Name4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C20H19ClFN3O5S/c1-31(29,30)24-13-7-5-12(6-8-13)16-11-17(20-14(21)3-2-4-15(20)22)25(23-16)18(26)9-10-19(27)28/h2-8,17,24H,9-11H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyKQYGHMYNMKRKHA-QGZVFWFLSA-N
XLogP3.39
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41201620
4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41029695
N-[3-[3-(2-chloro-6-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2983096
N-[4-[(3R)-3-(2-fluorophenyl)-2-(2-methoxyacetyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967709
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16800710
4-[(3S)-3-[4-(dimethylamino)phenyl]-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41043910
N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 56726270
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71848055

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 92699781) is 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3c(F)cccc3Cl)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is KQYGHMYNMKRKHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-31(29,30)24-13-7-5-12(6-8-13)16-11-17(20-14(21)3-2-4-15(20)22)25(23-16)18(26)9-10-19(27)28/h2-8,17,24H,9-11H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 467.91 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 92699781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).