2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid

C18H29N3O3S — CID 119210088

IUPAC2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C18H29N3O3S/c1-12(2)10-21-14(4)16(13(3)19-21)5-6-17(22)20-7-8-25-11-15(20)9-18(23)24/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyYSRQGVPSGZXPLU-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.51
Rot. Bonds7

About 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210088) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210088
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C18H29N3O3S/c1-12(2)10-21-14(4)16(13(3)19-21)5-6-17(22)20-7-8-25-11-15(20)9-18(23)24/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyYSRQGVPSGZXPLU-UHFFFAOYSA-N
XLogP2.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520647
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
CID 119215853
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134010213
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210763
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51926980
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 119624181

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid (CID 119210088) is 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is YSRQGVPSGZXPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-12(2)10-21-14(4)16(13(3)19-21)5-6-17(22)20-7-8-25-11-15(20)9-18(23)24/h12,15H,5-11H2,1-4H3,(H,23,24).
What are the key properties of 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 367.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).