N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide

C22H25ClN4O3S — CID 159727920

IUPACN-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
SMILESCc1cc(CCC(=O)C(C)c2ccc(CNS(C)(=O)=O)nc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H25ClN4O3S/c1-15-11-21(27(26-15)20-6-4-5-18(23)12-20)9-10-22(28)16(2)17-7-8-19(24-13-17)14-25-31(3,29)30/h4-8,11-13,16,25H,9-10,14H2,1-3H3
InChIKeyMDYHZFRJULEDDR-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.58
Rot. Bonds9

About N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide

N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide (PubChem CID 159727920) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
PubChem CID159727920
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC NameN-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
SMILESCc1cc(CCC(=O)C(C)c2ccc(CNS(C)(=O)=O)nc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H25ClN4O3S/c1-15-11-21(27(26-15)20-6-4-5-18(23)12-20)9-10-22(28)16(2)17-7-8-19(24-13-17)14-25-31(3,29)30/h4-8,11-13,16,25H,9-10,14H2,1-3H3
InChIKeyMDYHZFRJULEDDR-UHFFFAOYSA-N
XLogP3.58
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide (CID 159727920) is N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide is Cc1cc(CCC(=O)C(C)c2ccc(CNS(C)(=O)=O)nc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
The InChIKey is MDYHZFRJULEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-15-11-21(27(26-15)20-6-4-5-18(23)12-20)9-10-22(28)16(2)17-7-8-19(24-13-17)14-25-31(3,29)30/h4-8,11-13,16,25H,9-10,14H2,1-3H3.
What are the key properties of N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide has a molecular weight of 460.99 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 159727920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).