2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C17H18ClN3O4 — CID 126448458

IUPAC2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(O)c(Cl)c3)C2)n1
InChIInChI=1S/C17H18ClN3O4/c18-13-8-11(3-4-15(13)22)17(25)20-6-1-2-12(9-20)14-5-7-21(19-14)10-16(23)24/h3-5,7-8,12,22H,1-2,6,9-10H2,(H,23,24)/t12-/m1/s1
InChIKeyUKMXBBVOKCFXIO-GFCCVEGCSA-N
MW363.80 g/mol
LogP2.35
Rot. Bonds4

About 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126448458) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126448458
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(O)c(Cl)c3)C2)n1
InChIInChI=1S/C17H18ClN3O4/c18-13-8-11(3-4-15(13)22)17(25)20-6-1-2-12(9-20)14-5-7-21(19-14)10-16(23)24/h3-5,7-8,12,22H,1-2,6,9-10H2,(H,23,24)/t12-/m1/s1
InChIKeyUKMXBBVOKCFXIO-GFCCVEGCSA-N
XLogP2.35
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 56702352
2-chloro-4-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)phenol
CID 70740183
Methyl 5-[(3-chloro-4-hydroxyphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50950513
{3-[1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]-1H-pyrazol-1-yl}acetic acid
CID 119059862
2-[3-[(3R)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126425787
2-[3-[(3S)-1-(4-fluoro-3-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126425788
(3-chloro-4-methoxyphenyl)-[7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155836220
Methyl 2-[4-[[1-(3,5-dichloro-4-hydroxybenzoyl)piperidin-2-yl]methyl]triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 166328949
{3-[1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]-1H-pyrazol-1-yl}acetic acid
CID 119071896
{3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-1H-pyrazol-1-yl}acetic acid
CID 119072511
3-{5-[(3-Chloro-4-hydroxyphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
CID 56886942
4-[[(3-Chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-1-methylpyrrole-2-carboxylic acid
CID 140205614

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126448458) is 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(O)c(Cl)c3)C2)n1.
What is the InChIKey of 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is UKMXBBVOKCFXIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c18-13-8-11(3-4-15(13)22)17(25)20-6-1-2-12(9-20)14-5-7-21(19-14)10-16(23)24/h3-5,7-8,12,22H,1-2,6,9-10H2,(H,23,24)/t12-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 363.80 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-(3-chloro-4-hydroxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126448458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).