3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide

C19H27ClN4O3S — CID 39973496

IUPAC3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C19H27ClN4O3S/c1-14-17(13-23(3)9-11-28(26,27)10-8-19(21)25)15(2)24(22-14)12-16-6-4-5-7-18(16)20/h4-7H,8-13H2,1-3H3,(H2,21,25)
InChIKeyKLTWHNQTPAFJSV-UHFFFAOYSA-N
MW426.97 g/mol
LogP1.92
Rot. Bonds10

About 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide

3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide (PubChem CID 39973496) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide
PubChem CID39973496
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C19H27ClN4O3S/c1-14-17(13-23(3)9-11-28(26,27)10-8-19(21)25)15(2)24(22-14)12-16-6-4-5-7-18(16)20/h4-7H,8-13H2,1-3H3,(H2,21,25)
InChIKeyKLTWHNQTPAFJSV-UHFFFAOYSA-N
XLogP1.92
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
CID 119112522
3-chloro-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzenesulfonamide
CID 39795407
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 30212377
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 120847482
ethyl 6-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33135665
N-(2-amino-2-oxoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 112794077
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
N-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]methanesulfonamide
CID 49463724
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31325968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 31326245
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 35890979

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide (CID 39973496) is 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CCS(=O)(=O)CCC(N)=O.
What is the InChIKey of 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide?
The InChIKey is KLTWHNQTPAFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-14-17(13-23(3)9-11-28(26,27)10-8-19(21)25)15(2)24(22-14)12-16-6-4-5-7-18(16)20/h4-7H,8-13H2,1-3H3,(H2,21,25).
What are the key properties of 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide?
3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide has a molecular weight of 426.97 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide is sourced from PubChem (CID 39973496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).