2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

C15H23N3O3S — CID 120520647

IUPAC2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1c(C(=O)N2CCSCC2CC(=O)O)cnn1CC(C)C
InChIInChI=1S/C15H23N3O3S/c1-10(2)8-18-11(3)13(7-16-18)15(21)17-4-5-22-9-12(17)6-14(19)20/h7,10,12H,4-6,8-9H2,1-3H3,(H,19,20)
InChIKeyNSYGHPQKTLXQQT-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520647) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520647
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1c(C(=O)N2CCSCC2CC(=O)O)cnn1CC(C)C
InChIInChI=1S/C15H23N3O3S/c1-10(2)8-18-11(3)13(7-16-18)15(21)17-4-5-22-9-12(17)6-14(19)20/h7,10,12H,4-6,8-9H2,1-3H3,(H,19,20)
InChIKeyNSYGHPQKTLXQQT-UHFFFAOYSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520554
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210088
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210178
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210120
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 120526129
2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (CID 120520647) is 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is Cc1c(C(=O)N2CCSCC2CC(=O)O)cnn1CC(C)C.
What is the InChIKey of 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NSYGHPQKTLXQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-10(2)8-18-11(3)13(7-16-18)15(21)17-4-5-22-9-12(17)6-14(19)20/h7,10,12H,4-6,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 325.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).