4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

C12H18N4O3S — CID 82906908

IUPAC4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-7-11(8(2)15-14-7)13-10(17)5-16-3-4-20-6-9(16)12(18)19/h9H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)
InChIKeyKQBRXWFONIMFES-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.47
Rot. Bonds4

About 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906908) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82906908
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-7-11(8(2)15-14-7)13-10(17)5-16-3-4-20-6-9(16)12(18)19/h9H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)
InChIKeyKQBRXWFONIMFES-UHFFFAOYSA-N
XLogP0.47
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031207
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-formylpiperidin-1-yl)acetamide
CID 55100215
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
2-[1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79612221
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide
CID 80709462
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
2-[(2R)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 96549122
4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16645428
2-[1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683852
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781967
1-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61201123
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82906908) is 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is Cc1n[nH]c(C)c1NC(=O)CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is KQBRXWFONIMFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-7-11(8(2)15-14-7)13-10(17)5-16-3-4-20-6-9(16)12(18)19/h9H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19).
What are the key properties of 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).