2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid

C14H22N2O4S — CID 105354630

IUPAC2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H22N2O4S/c1-10(2)13(14(17)18)21(19,20)9-11-7-8-16(15-11)12-5-3-4-6-12/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyJRJJTXQJBLUGSM-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.02
Rot. Bonds6

About 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid

2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid (PubChem CID 105354630) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid
PubChem CID105354630
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H22N2O4S/c1-10(2)13(14(17)18)21(19,20)9-11-7-8-16(15-11)12-5-3-4-6-12/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyJRJJTXQJBLUGSM-UHFFFAOYSA-N
XLogP2.02
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 64801326
3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195056
2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355745
1-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propan-2-amine
CID 81190022
2-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpentanoic acid
CID 64785587
3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 64801507
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721
4-(1-cyclohexylpyrazol-3-yl)-3-methylbutan-2-one
CID 64784583
4-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64783426
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
CID 66135793
1-(1-cyclopentylpyrazol-3-yl)-4-methylpentane-2,3-diol
CID 103456685
1-(1-cyclohexylpyrazol-3-yl)-3-methylsulfonylpropan-2-ol
CID 112692637

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid (CID 105354630) is 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cc1ccn(C2CCCC2)n1.
What is the InChIKey of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid?
The InChIKey is JRJJTXQJBLUGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(2)13(14(17)18)21(19,20)9-11-7-8-16(15-11)12-5-3-4-6-12/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid?
2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).