1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole

C23H21ClN2OS — CID 95064214

IUPAC1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C[S@](=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H21ClN2OS/c1-17-22(23(24)26(25-17)14-18-8-3-2-4-9-18)16-28(27)15-20-12-7-11-19-10-5-6-13-21(19)20/h2-13H,14-16H2,1H3/t28-/m1/s1
InChIKeyXPMKHIWOJLHCRJ-MUUNZHRXSA-N
MW408.95 g/mol
LogP5.50
Rot. Bonds6

About 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole

1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole (PubChem CID 95064214) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole
PubChem CID95064214
Molecular FormulaC23H21ClN2OS
Molecular Weight408.95 g/mol
Exact Mass408.11
IUPAC Name1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C[S@](=O)Cc1cccc2ccccc12
InChIInChI=1S/C23H21ClN2OS/c1-17-22(23(24)26(25-17)14-18-8-3-2-4-9-18)16-28(27)15-20-12-7-11-19-10-5-6-13-21(19)20/h2-13H,14-16H2,1H3/t28-/m1/s1
InChIKeyXPMKHIWOJLHCRJ-MUUNZHRXSA-N
XLogP5.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole (CID 95064214) is 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole is Cc1nn(Cc2ccccc2)c(Cl)c1C[S@](=O)Cc1cccc2ccccc12.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole?
The InChIKey is XPMKHIWOJLHCRJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c1-17-22(23(24)26(25-17)14-18-8-3-2-4-9-18)16-28(27)15-20-12-7-11-19-10-5-6-13-21(19)20/h2-13H,14-16H2,1H3/t28-/m1/s1.
What are the key properties of 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole?
1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole has a molecular weight of 408.95 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole is sourced from PubChem (CID 95064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).