4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid

C17H20ClN3O2 — CID 97206519

IUPAC4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1
InChIInChI=1S/C17H20ClN3O2/c18-16-10-19-21(12-16)9-8-20-7-1-2-15(11-20)13-3-5-14(6-4-13)17(22)23/h3-6,10,12,15H,1-2,7-9,11H2,(H,22,23)/t15-/m1/s1
InChIKeyBNHWIEDYXOHWKR-OAHLLOKOSA-N
MW333.82 g/mol
LogP3.11
Rot. Bonds5

About 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid

4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid (PubChem CID 97206519) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
PubChem CID97206519
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1
InChIInChI=1S/C17H20ClN3O2/c18-16-10-19-21(12-16)9-8-20-7-1-2-15(11-20)13-3-5-14(6-4-13)17(22)23/h3-6,10,12,15H,1-2,7-9,11H2,(H,22,23)/t15-/m1/s1
InChIKeyBNHWIEDYXOHWKR-OAHLLOKOSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
[5-[(3R)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 124758048
[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 95527939
3-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 124750094
N-[[1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]methyl]oxane-4-carboxamide
CID 131951672
2-[3-(4-chlorophenyl)piperidin-1-yl]acetic acid
CID 131892982
(3R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97201985
4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid
CID 97196947
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
4-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70739631
(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 136583297

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid (CID 97206519) is 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid is O=C(O)c1ccc([C@@H]2CCCN(CCn3cc(Cl)cn3)C2)cc1.
What is the InChIKey of 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid?
The InChIKey is BNHWIEDYXOHWKR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-16-10-19-21(12-16)9-8-20-7-1-2-15(11-20)13-3-5-14(6-4-13)17(22)23/h3-6,10,12,15H,1-2,7-9,11H2,(H,22,23)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid?
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97206519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).