4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

C11H16N4O3S — CID 82905119

IUPAC4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1[nH]ncc1CNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H16N4O3S/c1-7-8(5-13-14-7)4-12-11(18)15-2-3-19-6-9(15)10(16)17/h5,9H,2-4,6H2,1H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyALUNKCADPILAAN-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.43
Rot. Bonds3

About 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905119) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905119
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1[nH]ncc1CNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H16N4O3S/c1-7-8(5-13-14-7)4-12-11(18)15-2-3-19-6-9(15)10(16)17/h5,9H,2-4,6H2,1H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyALUNKCADPILAAN-UHFFFAOYSA-N
XLogP0.43
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266735
(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid
CID 170170702
2-(carbamoylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
CID 54896711
2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 54982042
2-[cyclopropylmethyl-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 54982229
3-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54982230
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 54982323
3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982369
1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 54982370
3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982468
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982514
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 54982563

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82905119) is 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is Cc1[nH]ncc1CNC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is ALUNKCADPILAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-7-8(5-13-14-7)4-12-11(18)15-2-3-19-6-9(15)10(16)17/h5,9H,2-4,6H2,1H3,(H,12,18)(H,13,14)(H,16,17).
What are the key properties of 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).