5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid

C19H24ClN3O4 — CID 166295363

IUPAC5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCN(CC(O)COCc3ccc(Cl)cc3)CC2)[nH]n1
InChIInChI=1S/C19H24ClN3O4/c20-15-3-1-13(2-4-15)11-27-12-16(24)10-23-7-5-14(6-8-23)17-9-18(19(25)26)22-21-17/h1-4,9,14,16,24H,5-8,10-12H2,(H,21,22)(H,25,26)
InChIKeyLMJBQLGZDYVABW-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.52
Rot. Bonds8

About 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid

5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 166295363) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID166295363
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCN(CC(O)COCc3ccc(Cl)cc3)CC2)[nH]n1
InChIInChI=1S/C19H24ClN3O4/c20-15-3-1-13(2-4-15)11-27-12-16(24)10-23-7-5-14(6-8-23)17-9-18(19(25)26)22-21-17/h1-4,9,14,16,24H,5-8,10-12H2,(H,21,22)(H,25,26)
InChIKeyLMJBQLGZDYVABW-UHFFFAOYSA-N
XLogP2.52
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 39981125
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1364925
(3S)-1-[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidine-3-carboxamide
CID 2560282
1-[(4-chlorophenyl)methoxy]-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 2770344
2-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-3-yl]acetamide
CID 111565362
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1227221
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
N-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-3-yl]acetamide
CID 110898038
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid (CID 166295363) is 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(C2CCN(CC(O)COCc3ccc(Cl)cc3)CC2)[nH]n1.
What is the InChIKey of 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is LMJBQLGZDYVABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c20-15-3-1-13(2-4-15)11-27-12-16(24)10-23-7-5-14(6-8-23)17-9-18(19(25)26)22-21-17/h1-4,9,14,16,24H,5-8,10-12H2,(H,21,22)(H,25,26).
What are the key properties of 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid?
5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 166295363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).