3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid

C12H18N2O4S — CID 64801507

IUPAC3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C12H18N2O4S/c15-12(16)6-8-19(17,18)9-10-5-7-14(13-10)11-3-1-2-4-11/h5,7,11H,1-4,6,8-9H2,(H,15,16)
InChIKeyWQJUMPBSECPWQK-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.39
Rot. Bonds6

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

3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid (PubChem CID 64801507) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid
PubChem CID64801507
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C12H18N2O4S/c15-12(16)6-8-19(17,18)9-10-5-7-14(13-10)11-3-1-2-4-11/h5,7,11H,1-4,6,8-9H2,(H,15,16)
InChIKeyWQJUMPBSECPWQK-UHFFFAOYSA-N
XLogP1.39
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-cyclopentylpyrazol-3-yl)methyl-methylamino]propanoic acid
CID 64785385
1-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propan-2-amine
CID 81190022
2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 64801326
4-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64783426
2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354630
2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 64785188
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]azetidin-3-yl]acetic acid
CID 64784425
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721
1-cyclopentyl-3-[(4-fluorophenyl)sulfonylmethyl]pyrazole
CID 64779328
1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 66026844
2-[(2-amino-2-oxoethyl)-[(1-cyclohexylpyrazol-3-yl)methyl]amino]acetic acid
CID 107440267
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 64783454

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid (CID 64801507) is 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)Cc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The InChIKey is WQJUMPBSECPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-12(16)6-8-19(17,18)9-10-5-7-14(13-10)11-3-1-2-4-11/h5,7,11H,1-4,6,8-9H2,(H,15,16).
What are the key properties of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid?
3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 64801507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).