2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid

C13H17N5O4S — CID 167830157

IUPAC2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
SMILESCC(C)n1cc(S(=O)(=O)NC(Cc2ncccn2)C(=O)O)cn1
InChIInChI=1S/C13H17N5O4S/c1-9(2)18-8-10(7-16-18)23(21,22)17-11(13(19)20)6-12-14-4-3-5-15-12/h3-5,7-9,11,17H,6H2,1-2H3,(H,19,20)
InChIKeyYCAISZBVBKIOGH-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.23
Rot. Bonds7

About 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid

2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid (PubChem CID 167830157) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
PubChem CID167830157
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
SMILESCC(C)n1cc(S(=O)(=O)NC(Cc2ncccn2)C(=O)O)cn1
InChIInChI=1S/C13H17N5O4S/c1-9(2)18-8-10(7-16-18)23(21,22)17-11(13(19)20)6-12-14-4-3-5-15-12/h3-5,7-9,11,17H,6H2,1-2H3,(H,19,20)
InChIKeyYCAISZBVBKIOGH-UHFFFAOYSA-N
XLogP0.23
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
CID 167937744
4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 43172812
(2S)-4-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 61154150
N-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688421
4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 120660544
2-(2,5-difluorophenyl)-2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]acetic acid
CID 146128021
1-propan-2-yl-N-[(1S)-1-pyridin-4-ylethyl]pyrazole-4-sulfonamide
CID 95738781
(2S)-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanedioic acid
CID 113226185
(2S)-4-hydroxy-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 104935052
2-(oxan-4-yl)-3-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]propanoic acid
CID 167956531
1-propan-2-yl-N-[1-(3,4,5-trifluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 71997603
N-[(2R)-2-hydroxypentyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 97239341

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid (CID 167830157) is 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid is CC(C)n1cc(S(=O)(=O)NC(Cc2ncccn2)C(=O)O)cn1.
What is the InChIKey of 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is YCAISZBVBKIOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-9(2)18-8-10(7-16-18)23(21,22)17-11(13(19)20)6-12-14-4-3-5-15-12/h3-5,7-9,11,17H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 339.38 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 167830157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).