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

C20H21ClFN3O3S — CID 18593971

IUPACN-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1c(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
InChIKeyVTSFYHZNOZXXKQ-UHFFFAOYSA-N
MW437.92 g/mol
LogP4.33
Rot. Bonds6

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

N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 18593971) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID18593971
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC NameN-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1c(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
InChIKeyVTSFYHZNOZXXKQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 18593971) is N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[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)CC1c1c(F)cccc1Cl.
What is the InChIKey of N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VTSFYHZNOZXXKQ-UHFFFAOYSA-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.
What are the key properties of N-[4-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[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-[2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 18593971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).