1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine

C17H22ClN3O2 — CID 86771121

IUPAC1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine
SMILESCOc1ccc(CN2CCCC(c3cn[nH]c3)C2)c(Cl)c1OC
InChIInChI=1S/C17H22ClN3O2/c1-22-15-6-5-13(16(18)17(15)23-2)11-21-7-3-4-12(10-21)14-8-19-20-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,20)
InChIKeyOHNQHKZXXJFFGU-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.46
Rot. Bonds5

About 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine

1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine (PubChem CID 86771121) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine.

Molecular Properties

Compound Name1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine
PubChem CID86771121
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine
SMILESCOc1ccc(CN2CCCC(c3cn[nH]c3)C2)c(Cl)c1OC
InChIInChI=1S/C17H22ClN3O2/c1-22-15-6-5-13(16(18)17(15)23-2)11-21-7-3-4-12(10-21)14-8-19-20-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,20)
InChIKeyOHNQHKZXXJFFGU-UHFFFAOYSA-N
XLogP3.46
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661038
2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol
CID 97158530
2-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopentylpiperazin-2-yl]ethanol
CID 45237963
(3R)-1-[(2-methyl-3-phenylimidazol-4-yl)methyl]-3-(1H-pyrazol-4-yl)piperidine
CID 97158539
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 75439034
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
CID 63626731
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
CID 45238720
1-(3-phenylbutyl)-3-(1H-pyrazol-4-yl)piperidine
CID 86806813
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)piperidine
CID 77096973
(3R)-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(1H-pyrazol-4-yl)piperidine
CID 97158561
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 97009022

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine?
The IUPAC name of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine (CID 86771121) is 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine.
What is the SMILES notation for 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine?
The canonical SMILES for 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine is COc1ccc(CN2CCCC(c3cn[nH]c3)C2)c(Cl)c1OC.
What is the InChIKey of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine?
The InChIKey is OHNQHKZXXJFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-22-15-6-5-13(16(18)17(15)23-2)11-21-7-3-4-12(10-21)14-8-19-20-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine?
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine has a molecular weight of 335.84 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)piperidine is sourced from PubChem (CID 86771121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).