2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid

C13H20N2O4S — CID 65442521

IUPAC2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCC(C)n1ccc(CS(=O)(=O)CC2(CC(=O)O)CC2)n1
InChIInChI=1S/C13H20N2O4S/c1-10(2)15-6-3-11(14-15)8-20(18,19)9-13(4-5-13)7-12(16)17/h3,6,10H,4-5,7-9H2,1-2H3,(H,16,17)
InChIKeyCHENGYKRDLMMON-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.63
Rot. Bonds7

About 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid

2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65442521) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65442521
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCC(C)n1ccc(CS(=O)(=O)CC2(CC(=O)O)CC2)n1
InChIInChI=1S/C13H20N2O4S/c1-10(2)15-6-3-11(14-15)8-20(18,19)9-13(4-5-13)7-12(16)17/h3,6,10H,4-5,7-9H2,1-2H3,(H,16,17)
InChIKeyCHENGYKRDLMMON-UHFFFAOYSA-N
XLogP1.63
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
CID 66113467
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine
CID 81194177
2-[1-[(2-methyltetrazol-5-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 107043084
2-[1-(pyrimidin-2-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443713
2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442129
2-[1-(2-ethylbutylsulfonylmethyl)cyclopropyl]acetic acid
CID 82927078
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
CID 64771244
1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116614352
1-(1-methylcyclopentyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975659
4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
CID 64773303
2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442523
1-(1-aminocyclobutyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116598430

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid (CID 65442521) is 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid is CC(C)n1ccc(CS(=O)(=O)CC2(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is CHENGYKRDLMMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)15-6-3-11(14-15)8-20(18,19)9-13(4-5-13)7-12(16)17/h3,6,10H,4-5,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).