2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol

C22H24ClN3O2 — CID 45232844

IUPAC2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H24ClN3O2/c1-28-21-6-2-5-20(27)19(21)14-26-11-3-4-16(13-26)22-18(12-24-25-22)15-7-9-17(23)10-8-15/h2,5-10,12,16,27H,3-4,11,13-14H2,1H3,(H,24,25)
InChIKeyNEZNQPFRNYFALO-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.82
Rot. Bonds5

About 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol

2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol (PubChem CID 45232844) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol
PubChem CID45232844
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H24ClN3O2/c1-28-21-6-2-5-20(27)19(21)14-26-11-3-4-16(13-26)22-18(12-24-25-22)15-7-9-17(23)10-8-15/h2,5-10,12,16,27H,3-4,11,13-14H2,1H3,(H,24,25)
InChIKeyNEZNQPFRNYFALO-UHFFFAOYSA-N
XLogP4.82
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 29087992
5-[[(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 42276354
3-methoxy-2-[[3-(4-naphthalen-1-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenol
CID 45240235
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
CID 45238720
(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 26350738
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
(3S)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidine
CID 31125403
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
2-[[(3R)-3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 42472821
2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 45228936
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479392
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol?
The IUPAC name of 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol (CID 45232844) is 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol.
What is the SMILES notation for 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol?
The canonical SMILES for 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol is COc1cccc(O)c1CN1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol?
The InChIKey is NEZNQPFRNYFALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-28-21-6-2-5-20(27)19(21)14-26-11-3-4-16(13-26)22-18(12-24-25-22)15-7-9-17(23)10-8-15/h2,5-10,12,16,27H,3-4,11,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol?
2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol has a molecular weight of 397.91 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol is sourced from PubChem (CID 45232844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).