3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C14H23N3O2S — CID 79653721

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cc(SC2CCC(NC(C)C)(C(=O)O)C2)n(C)n1
InChIInChI=1S/C14H23N3O2S/c1-9(2)15-14(13(18)19)6-5-11(8-14)20-12-7-10(3)16-17(12)4/h7,9,11,15H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyNERHSADQJWLBKV-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.19
Rot. Bonds5

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79653721) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79653721
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cc(SC2CCC(NC(C)C)(C(=O)O)C2)n(C)n1
InChIInChI=1S/C14H23N3O2S/c1-9(2)15-14(13(18)19)6-5-11(8-14)20-12-7-10(3)16-17(12)4/h7,9,11,15H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyNERHSADQJWLBKV-UHFFFAOYSA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79653721) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is Cc1cc(SC2CCC(NC(C)C)(C(=O)O)C2)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is NERHSADQJWLBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-9(2)15-14(13(18)19)6-5-11(8-14)20-12-7-10(3)16-17(12)4/h7,9,11,15H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79653721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).