2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid

C14H19F2N3O3S — CID 119210679

IUPAC2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H19F2N3O3S/c1-8-11(9(2)19(17-8)14(15)16)6-12(20)18-3-4-23-7-10(18)5-13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)
InChIKeyNSSBXOJMSGAUTK-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.86
Rot. Bonds5

About 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210679) has the molecular formula C14H19F2N3O3S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210679
Molecular FormulaC14H19F2N3O3S
Molecular Weight347.39 g/mol
Exact Mass347.11
IUPAC Name2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H19F2N3O3S/c1-8-11(9(2)19(17-8)14(15)16)6-12(20)18-3-4-23-7-10(18)5-13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)
InChIKeyNSSBXOJMSGAUTK-UHFFFAOYSA-N
XLogP1.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid (CID 119210679) is 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NSSBXOJMSGAUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3S/c1-8-11(9(2)19(17-8)14(15)16)6-12(20)18-3-4-23-7-10(18)5-13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).