3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid

C12H19N3O5S — CID 62988175

IUPAC3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)CCCO1
InChIInChI=1S/C12H19N3O5S/c1-10-8-15(4-2-6-20-10)21(18,19)11-7-13-14(9-11)5-3-12(16)17/h7,9-10H,2-6,8H2,1H3,(H,16,17)
InChIKeyBMFZVJUFNNLHQH-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.16
Rot. Bonds5

About 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid

3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid (PubChem CID 62988175) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid
PubChem CID62988175
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid
SMILESCC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)CCCO1
InChIInChI=1S/C12H19N3O5S/c1-10-8-15(4-2-6-20-10)21(18,19)11-7-13-14(9-11)5-3-12(16)17/h7,9-10H,2-6,8H2,1H3,(H,16,17)
InChIKeyBMFZVJUFNNLHQH-UHFFFAOYSA-N
XLogP0.16
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid (CID 62988175) is 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid is CC1CN(S(=O)(=O)c2cnn(CCC(=O)O)c2)CCCO1.
What is the InChIKey of 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is BMFZVJUFNNLHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-10-8-15(4-2-6-20-10)21(18,19)11-7-13-14(9-11)5-3-12(16)17/h7,9-10H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid?
3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 317.37 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 62988175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).