methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate

C19H25N3O2S — CID 136549919

IUPACmethyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1Cc1cn(-c2cccc(C)c2)nc1C
InChIInChI=1S/C19H25N3O2S/c1-14-5-4-6-17(9-14)22-12-16(15(2)20-22)11-21-7-8-25-13-18(21)10-19(23)24-3/h4-6,9,12,18H,7-8,10-11,13H2,1-3H3
InChIKeyODMUTIONWUWSJX-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.97
Rot. Bonds5

About methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate

methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate (PubChem CID 136549919) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate
PubChem CID136549919
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Namemethyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1Cc1cn(-c2cccc(C)c2)nc1C
InChIInChI=1S/C19H25N3O2S/c1-14-5-4-6-17(9-14)22-12-16(15(2)20-22)11-21-7-8-25-13-18(21)10-19(23)24-3/h4-6,9,12,18H,7-8,10-11,13H2,1-3H3
InChIKeyODMUTIONWUWSJX-UHFFFAOYSA-N
XLogP2.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-oxopiperazin-2-yl]acetate
CID 25311862
2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443406
methyl 2-[(3R)-4-(2-pyridin-2-ylethyl)thiomorpholin-3-yl]acetate
CID 97227916
methyl 2-[(3S)-4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)thiomorpholin-3-yl]acetate
CID 96508154
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
CID 96508157
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66444586
methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
CID 71848993
[4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]methanol
CID 70747526
[(3R)-4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]methanol
CID 95873525
3-amino-N-[[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911236
methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate
CID 97062569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate (CID 136549919) is methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate is COC(=O)CC1CSCCN1Cc1cn(-c2cccc(C)c2)nc1C.
What is the InChIKey of methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate?
The InChIKey is ODMUTIONWUWSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14-5-4-6-17(9-14)22-12-16(15(2)20-22)11-21-7-8-25-13-18(21)10-19(23)24-3/h4-6,9,12,18H,7-8,10-11,13H2,1-3H3.
What are the key properties of methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate?
methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate has a molecular weight of 359.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-methyl-1-(3-methylphenyl)pyrazol-4-yl]methyl]thiomorpholin-3-yl]acetate is sourced from PubChem (CID 136549919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).