2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide

C22H18ClN3OS — CID 19394839

IUPAC2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c1
InChIInChI=1S/C22H18ClN3OS/c1-28-17-9-10-20(23)19(13-17)22(27)24-21-11-12-26(25-21)14-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,14H2,1H3,(H,24,25,27)
InChIKeySXRCPBIQBQLMTK-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.71
Rot. Bonds5

About 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide

2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide (PubChem CID 19394839) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
PubChem CID19394839
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c1
InChIInChI=1S/C22H18ClN3OS/c1-28-17-9-10-20(23)19(13-17)22(27)24-21-11-12-26(25-21)14-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,14H2,1H3,(H,24,25,27)
InChIKeySXRCPBIQBQLMTK-UHFFFAOYSA-N
XLogP5.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide
CID 19285625
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819
4-chloro-1-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481638
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346
4-ethoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
CID 19394835
3-cyano-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
CID 19398566
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19525858
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]butanamide
CID 19549561
1-[(2,6-dimethoxyphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]pyrazole-3-carboxamide
CID 19277188
2-bromo-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285329

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide (CID 19394839) is 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide is CSc1ccc(Cl)c(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide?
The InChIKey is SXRCPBIQBQLMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-28-17-9-10-20(23)19(13-17)22(27)24-21-11-12-26(25-21)14-16-7-4-6-15-5-2-3-8-18(15)16/h2-13H,14H2,1H3,(H,24,25,27).
What are the key properties of 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide?
2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide has a molecular weight of 407.93 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 19394839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).