2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid

C13H16N4O4S — CID 146081413

IUPAC2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid
SMILESCc1[nH]ncc1S(=O)(=O)NCC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C13H16N4O4S/c1-9-12(8-15-17-9)22(20,21)16-7-11(13(18)19)5-10-3-2-4-14-6-10/h2-4,6,8,11,16H,5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyRBUWGRIEGTZVOW-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.33
Rot. Bonds7

About 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid

2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid (PubChem CID 146081413) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid
PubChem CID146081413
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid
SMILESCc1[nH]ncc1S(=O)(=O)NCC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C13H16N4O4S/c1-9-12(8-15-17-9)22(20,21)16-7-11(13(18)19)5-10-3-2-4-14-6-10/h2-4,6,8,11,16H,5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyRBUWGRIEGTZVOW-UHFFFAOYSA-N
XLogP0.33
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
CID 104936012
N-[(2R)-2-hydroxypropyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 83030940
3-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
CID 81067072
N-[2-(dimethylamino)-2-phenylethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61248522
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
2-methyl-N-[2-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]propanamide
CID 61248904
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
CID 115427439
N-(3-bromo-2-methylpropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114298151
(2S)-2-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylsulfonylamino)propanamide
CID 95312921

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid (CID 146081413) is 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid is Cc1[nH]ncc1S(=O)(=O)NCC(Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid?
The InChIKey is RBUWGRIEGTZVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-9-12(8-15-17-9)22(20,21)16-7-11(13(18)19)5-10-3-2-4-14-6-10/h2-4,6,8,11,16H,5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid?
2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 146081413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).