2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid

C15H21N3O3S — CID 120520732

IUPAC2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccnn1C1CCCC1
InChIInChI=1S/C15H21N3O3S/c19-14(20)9-12-10-22-8-7-17(12)15(21)13-5-6-16-18(13)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,19,20)
InChIKeyWHWRRLVCBVTMLV-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 120520732) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID120520732
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccnn1C1CCCC1
InChIInChI=1S/C15H21N3O3S/c19-14(20)9-12-10-22-8-7-17(12)15(21)13-5-6-16-18(13)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,19,20)
InChIKeyWHWRRLVCBVTMLV-UHFFFAOYSA-N
XLogP2.03
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520554
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445236
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210810
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(6-pyrazol-1-ylpyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520706
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 120520732) is 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccnn1C1CCCC1.
What is the InChIKey of 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is WHWRRLVCBVTMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-14(20)9-12-10-22-8-7-17(12)15(21)13-5-6-16-18(13)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,19,20).
What are the key properties of 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 323.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).