N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C20H21ClFN3O3S — CID 41201620

IUPACN-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN3O3S/c1-3-5-19(26)25-18(20-15(21)6-4-7-16(20)22)12-17(23-25)13-8-10-14(11-9-13)24-29(2,27)28/h4,6-11,18,24H,3,5,12H2,1-2H3/t18-/m1/s1
InChIKeyVTSFYHZNOZXXKQ-GOSISDBHSA-N
MW437.92 g/mol
LogP4.33
Rot. Bonds6

About N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 41201620) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID41201620
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC NameN-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN3O3S/c1-3-5-19(26)25-18(20-15(21)6-4-7-16(20)22)12-17(23-25)13-8-10-14(11-9-13)24-29(2,27)28/h4,6-11,18,24H,3,5,12H2,1-2H3/t18-/m1/s1
InChIKeyVTSFYHZNOZXXKQ-GOSISDBHSA-N
XLogP4.33
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92699781
N-[3-[3-(2-chloro-6-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2983096
N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16800710
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
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
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-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596
N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71848055
N-[4-[3-(2-fluorophenyl)-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5054109
1-[(3R)-3-(2-chloro-6-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186065

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 41201620) is N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1c(F)cccc1Cl.
What is the InChIKey of N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VTSFYHZNOZXXKQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c1-3-5-19(26)25-18(20-15(21)6-4-7-16(20)22)12-17(23-25)13-8-10-14(11-9-13)24-29(2,27)28/h4,6-11,18,24H,3,5,12H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 437.92 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 41201620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).