N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide

C22H24ClN3OS — CID 24504416

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3OS/c1-15-21(16(2)26(25-15)14-18-7-5-4-6-8-18)13-24-22(27)17(3)28-20-11-9-19(23)10-12-20/h4-12,17H,13-14H2,1-3H3,(H,24,27)
InChIKeyTZPHFCPANMMUMW-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.00
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 24504416) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID24504416
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)C(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3OS/c1-15-21(16(2)26(25-15)14-18-7-5-4-6-8-18)13-24-22(27)17(3)28-20-11-9-19(23)10-12-20/h4-12,17H,13-14H2,1-3H3,(H,24,27)
InChIKeyTZPHFCPANMMUMW-UHFFFAOYSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 8944360
3-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-phenylpropanamide
CID 119694415
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
N-[(2S)-1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 31645970
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methoxyphenoxy)propanamide
CID 51326943
3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide
CID 55428569
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide (CID 24504416) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C(C)Sc1ccc(Cl)cc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is TZPHFCPANMMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-15-21(16(2)26(25-15)14-18-7-5-4-6-8-18)13-24-22(27)17(3)28-20-11-9-19(23)10-12-20/h4-12,17H,13-14H2,1-3H3,(H,24,27).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 413.97 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 24504416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).