N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide

C20H17ClN4OS — CID 71941114

IUPACN-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESN#Cc1ccc(CSCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H17ClN4OS/c21-18-3-1-2-17(10-18)12-25-19(8-9-23-25)24-20(26)14-27-13-16-6-4-15(11-22)5-7-16/h1-10H,12-14H2,(H,24,26)
InChIKeyIQGMNTVEMVLXJW-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.33
Rot. Bonds7

About N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide

N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide (PubChem CID 71941114) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
PubChem CID71941114
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC NameN-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESN#Cc1ccc(CSCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H17ClN4OS/c21-18-3-1-2-17(10-18)12-25-19(8-9-23-25)24-20(26)14-27-13-16-6-4-15(11-22)5-7-16/h1-10H,12-14H2,(H,24,26)
InChIKeyIQGMNTVEMVLXJW-UHFFFAOYSA-N
XLogP4.33
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-cyanophenoxy)acetamide
CID 17464978
3-chloro-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 17464648
2-(2-chlorophenoxy)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 17468468
2-[(3-chlorophenyl)methylsulfanyl]-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 112763552
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(4-cyanophenoxy)acetamide
CID 7504756
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
CID 75472314
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55609627
2-[(3-chlorophenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 27700031
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]thiadiazole-5-carboxamide
CID 51090020
N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(2-methylpropylsulfanyl)acetamide
CID 55687689
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 84554806

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide (CID 71941114) is N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide is N#Cc1ccc(CSCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The InChIKey is IQGMNTVEMVLXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-18-3-1-2-17(10-18)12-25-19(8-9-23-25)24-20(26)14-27-13-16-6-4-15(11-22)5-7-16/h1-10H,12-14H2,(H,24,26).
What are the key properties of N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide has a molecular weight of 396.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 71941114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).