N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

C18H25N3O3S — CID 110204827

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CO)CCSC)cc1
InChIInChI=1S/C18H25N3O3S/c1-12-16(10-17(23)19-14(11-22)8-9-25-3)18(21-20-12)13-4-6-15(24-2)7-5-13/h4-7,14,22H,8-11H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKeyNYYVLJHVLBESRT-AWEZNQCLSA-N
MW363.48 g/mol
LogP2.17
Rot. Bonds9

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide (PubChem CID 110204827) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
PubChem CID110204827
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CO)CCSC)cc1
InChIInChI=1S/C18H25N3O3S/c1-12-16(10-17(23)19-14(11-22)8-9-25-3)18(21-20-12)13-4-6-15(24-2)7-5-13/h4-7,14,22H,8-11H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKeyNYYVLJHVLBESRT-AWEZNQCLSA-N
XLogP2.17
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
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2-(4-methoxyphenyl)-N-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide (CID 110204827) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CO)CCSC)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The InChIKey is NYYVLJHVLBESRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12-16(10-17(23)19-14(11-22)8-9-25-3)18(21-20-12)13-4-6-15(24-2)7-5-13/h4-7,14,22H,8-11H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide has a molecular weight of 363.48 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide is sourced from PubChem (CID 110204827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).