2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C17H25N3O3 — CID 126439114

IUPAC2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1
InChIInChI=1S/C17H25N3O3/c21-16(22)12-20-10-8-15(18-20)14-7-4-9-19(11-14)17(23)13-5-2-1-3-6-13/h8,10,13-14H,1-7,9,11-12H2,(H,21,22)/t14-/m0/s1
InChIKeyAIUGBBXTJRTSOT-AWEZNQCLSA-N
MW319.40 g/mol
LogP2.25
Rot. Bonds4

About 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126439114) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126439114
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1
InChIInChI=1S/C17H25N3O3/c21-16(22)12-20-10-8-15(18-20)14-7-4-9-19(11-14)17(23)13-5-2-1-3-6-13/h8,10,13-14H,1-7,9,11-12H2,(H,21,22)/t14-/m0/s1
InChIKeyAIUGBBXTJRTSOT-AWEZNQCLSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[(3R)-1-[(4-acetylphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126428978
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
2-[3-[(3R)-1-(isoquinoline-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126441239
2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430870
2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126440008
2-[3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069928
2-[3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073577
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119072967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126439114) is 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)C3CCCCC3)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is AIUGBBXTJRTSOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-16(22)12-20-10-8-15(18-20)14-7-4-9-19(11-14)17(23)13-5-2-1-3-6-13/h8,10,13-14H,1-7,9,11-12H2,(H,21,22)/t14-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 319.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126439114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).