4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol

C21H23ClN3O+ — CID 7177644

IUPAC4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol
SMILESOC1(c2ccc(Cl)cc2)CC[NH+](Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O/c22-19-8-6-18(7-9-19)21(26)10-12-25(13-11-21)15-17-14-23-24-20(17)16-4-2-1-3-5-16/h1-9,14,26H,10-13,15H2,(H,23,24)/p+1
InChIKeyZXQHRBFBUMIXGG-UHFFFAOYSA-O
MW368.89 g/mol
LogP2.80
Rot. Bonds4

About 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol

4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol (PubChem CID 7177644) has the molecular formula C21H23ClN3O+ and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol
PubChem CID7177644
Molecular FormulaC21H23ClN3O+
Molecular Weight368.89 g/mol
Exact Mass368.15
IUPAC Name4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol
SMILESOC1(c2ccc(Cl)cc2)CC[NH+](Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C21H22ClN3O/c22-19-8-6-18(7-9-19)21(26)10-12-25(13-11-21)15-17-14-23-24-20(17)16-4-2-1-3-5-16/h1-9,14,26H,10-13,15H2,(H,23,24)/p+1
InChIKeyZXQHRBFBUMIXGG-UHFFFAOYSA-O
XLogP2.80
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol (CID 7177644) is 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol is OC1(c2ccc(Cl)cc2)CC[NH+](Cc2cn[nH]c2-c2ccccc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol?
The InChIKey is ZXQHRBFBUMIXGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3O/c22-19-8-6-18(7-9-19)21(26)10-12-25(13-11-21)15-17-14-23-24-20(17)16-4-2-1-3-5-16/h1-9,14,26H,10-13,15H2,(H,23,24)/p+1.
What are the key properties of 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol?
4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol has a molecular weight of 368.89 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 7177644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).