(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide

C16H21N3O3S — CID 99971690

IUPAC(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
SMILESCOc1ccccc1-n1cc(CNC(=O)[C@H](O)CCSC)cn1
InChIInChI=1S/C16H21N3O3S/c1-22-15-6-4-3-5-13(15)19-11-12(10-18-19)9-17-16(21)14(20)7-8-23-2/h3-6,10-11,14,20H,7-9H2,1-2H3,(H,17,21)/t14-/m1/s1
InChIKeyAQJMSXPFSBGEAD-CQSZACIVSA-N
MW335.43 g/mol
LogP1.61
Rot. Bonds8

About (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide

(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide (PubChem CID 99971690) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
PubChem CID99971690
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
SMILESCOc1ccccc1-n1cc(CNC(=O)[C@H](O)CCSC)cn1
InChIInChI=1S/C16H21N3O3S/c1-22-15-6-4-3-5-13(15)19-11-12(10-18-19)9-17-16(21)14(20)7-8-23-2/h3-6,10-11,14,20H,7-9H2,1-2H3,(H,17,21)/t14-/m1/s1
InChIKeyAQJMSXPFSBGEAD-CQSZACIVSA-N
XLogP1.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
CID 86284011
methyl N-[1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 90649934
1-cyclohexyl-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]urea
CID 131915991
5-N-(2-methoxyethyl)-3-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
CID 42162235
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 131950435
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42360133
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-methylpiperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154892390
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 118792786
(9aR)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 126438626
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 26340325
1-(2-methoxyphenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]pyrazole-4-carboxamide
CID 70712336
4-(2-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 119074163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide (CID 99971690) is (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide is COc1ccccc1-n1cc(CNC(=O)[C@H](O)CCSC)cn1.
What is the InChIKey of (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is AQJMSXPFSBGEAD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-22-15-6-4-3-5-13(15)19-11-12(10-18-19)9-17-16(21)14(20)7-8-23-2/h3-6,10-11,14,20H,7-9H2,1-2H3,(H,17,21)/t14-/m1/s1.
What are the key properties of (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide?
(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 335.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 99971690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).