3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C16H17N3O4S — CID 167942988

IUPAC3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CC3CC3(C(=O)O)C2)c(-c2ccccc2)n1
InChIInChI=1S/C16H17N3O4S/c1-18-9-13(14(17-18)11-5-3-2-4-6-11)24(22,23)19-8-12-7-16(12,10-19)15(20)21/h2-6,9,12H,7-8,10H2,1H3,(H,20,21)
InChIKeyNWROBVJNDUNZHL-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.18
Rot. Bonds4

About 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 167942988) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID167942988
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CC3CC3(C(=O)O)C2)c(-c2ccccc2)n1
InChIInChI=1S/C16H17N3O4S/c1-18-9-13(14(17-18)11-5-3-2-4-6-11)24(22,23)19-8-12-7-16(12,10-19)15(20)21/h2-6,9,12H,7-8,10H2,1H3,(H,20,21)
InChIKeyNWROBVJNDUNZHL-UHFFFAOYSA-N
XLogP1.18
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 167942988) is 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cn1cc(S(=O)(=O)N2CC3CC3(C(=O)O)C2)c(-c2ccccc2)n1.
What is the InChIKey of 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is NWROBVJNDUNZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-18-9-13(14(17-18)11-5-3-2-4-6-11)24(22,23)19-8-12-7-16(12,10-19)15(20)21/h2-6,9,12H,7-8,10H2,1H3,(H,20,21).
What are the key properties of 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3-phenylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 167942988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).