(2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C16H21N3O2S — CID 8972456

IUPAC(2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H21N3O2S/c1-10-15(11(2)19(4)18-10)17-16(20)12(3)22-14-8-6-13(21-5)7-9-14/h6-9,12H,1-5H3,(H,17,20)/t12-/m1/s1
InChIKeyMMNNJDVSEMXHFY-GFCCVEGCSA-N
MW319.43 g/mol
LogP3.16
Rot. Bonds5

About (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8972456) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8972456
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H21N3O2S/c1-10-15(11(2)19(4)18-10)17-16(20)12(3)22-14-8-6-13(21-5)7-9-14/h6-9,12H,1-5H3,(H,17,20)/t12-/m1/s1
InChIKeyMMNNJDVSEMXHFY-GFCCVEGCSA-N
XLogP3.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8972456) is (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is COc1ccc(S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is MMNNJDVSEMXHFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-15(11(2)19(4)18-10)17-16(20)12(3)22-14-8-6-13(21-5)7-9-14/h6-9,12H,1-5H3,(H,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 319.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxyphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8972456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).