2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid

C12H19N3O5S — CID 115454214

IUPAC2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H19N3O5S/c1-8-11(9(2)15(14-8)5-10(17)18)21(19,20)13-6-12(7-16)3-4-12/h13,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyRNISQQIFROAEIM-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.36
Rot. Bonds7

About 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 115454214) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID115454214
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H19N3O5S/c1-8-11(9(2)15(14-8)5-10(17)18)21(19,20)13-6-12(7-16)3-4-12/h13,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyRNISQQIFROAEIM-UHFFFAOYSA-N
XLogP-0.36
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-dimethyl-4-(prop-2-enylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513628
2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 103460341
2-[3,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513491
2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 64974053
2-[3,5-dimethyl-4-(pyrrol-1-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 79089986
2-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 43714267
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 113313077
2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 80717183
2-[4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60951084
1-ethyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 120896611
2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 43578716
3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 64927715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid (CID 115454214) is 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)NCC1(CO)CC1.
What is the InChIKey of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is RNISQQIFROAEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8-11(9(2)15(14-8)5-10(17)18)21(19,20)13-6-12(7-16)3-4-12/h13,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 115454214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).