N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C15H19N3O3S — CID 97416798

IUPACN-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NC[C@@H](O)c1ccc(SC)cc1
InChIInChI=1S/C15H19N3O3S/c1-18-9-12(15(17-18)21-2)14(20)16-8-13(19)10-4-6-11(22-3)7-5-10/h4-7,9,13,19H,8H2,1-3H3,(H,16,20)/t13-/m1/s1
InChIKeyDMUBFGFUYCRXBS-CYBMUJFWSA-N
MW321.40 g/mol
LogP1.61
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 97416798) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID97416798
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NC[C@@H](O)c1ccc(SC)cc1
InChIInChI=1S/C15H19N3O3S/c1-18-9-12(15(17-18)21-2)14(20)16-8-13(19)10-4-6-11(22-3)7-5-10/h4-7,9,13,19H,8H2,1-3H3,(H,16,20)/t13-/m1/s1
InChIKeyDMUBFGFUYCRXBS-CYBMUJFWSA-N
XLogP1.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121132078
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2,5-dimethylbenzamide
CID 97416787
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-3-carboxamide
CID 97416773
5-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methoxybenzamide
CID 110888727
2-(2-chlorophenyl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581804
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091971
4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 97416919
3-methoxy-1-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]pyrazole-4-carboxamide
CID 90604624
N-[2-(1-benzofuran-2-yl)-2-(dimethylamino)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121023303
3-methoxy-1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)pyrazole-4-carboxamide
CID 45497408

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 97416798) is N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NC[C@@H](O)c1ccc(SC)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is DMUBFGFUYCRXBS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-18-9-12(15(17-18)21-2)14(20)16-8-13(19)10-4-6-11(22-3)7-5-10/h4-7,9,13,19H,8H2,1-3H3,(H,16,20)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97416798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).