3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol

C17H21N4O2+ — CID 153412254

IUPAC3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol
SMILESCC(O)Cc1c(C2=CCN=[N+]2C)ncn1Cc1cccc(O)c1
InChIInChI=1S/C17H20N4O2/c1-12(22)8-16-17(15-6-7-19-20(15)2)18-11-21(16)10-13-4-3-5-14(23)9-13/h3-6,9,11-12,22H,7-8,10H2,1-2H3/p+1
InChIKeyRQSXAGJKMNDOMP-UHFFFAOYSA-O
MW313.38 g/mol
LogP2.01
Rot. Bonds5

About 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol

3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol (PubChem CID 153412254) has the molecular formula C17H21N4O2+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol
PubChem CID153412254
Molecular FormulaC17H21N4O2+
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol
SMILESCC(O)Cc1c(C2=CCN=[N+]2C)ncn1Cc1cccc(O)c1
InChIInChI=1S/C17H20N4O2/c1-12(22)8-16-17(15-6-7-19-20(15)2)18-11-21(16)10-13-4-3-5-14(23)9-13/h3-6,9,11-12,22H,7-8,10H2,1-2H3/p+1
InChIKeyRQSXAGJKMNDOMP-UHFFFAOYSA-O
XLogP2.01
TPSA73.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(2-hydroxypropyl)-4-(2-methylpyrazol-3-yl)imidazol-1-yl]methyl]phenol
CID 134376608
1-[3-[[3-(2-methylprop-2-enyl)phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
CID 157184738
1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
CID 157184739
3-[(5-ethyl-4-phenylimidazol-1-yl)methyl]phenol
CID 158313902
3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol
CID 159562587
3-[(2-tert-butylimidazol-1-yl)methyl]phenol
CID 82560371
3-[[5-(2-aminoprop-2-enyl)-4-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazol-1-yl]methyl]phenol;4-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]butan-2-one;3-[[4-benzyl-5-(2-methylpropyl)imidazol-1-yl]methyl]phenol;2-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]acetamide;4-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]butan-2-one;3-[[5-(2-hydroxypropyl)-4-(5-methyl-1H-pyrazol-4-yl)imidazol-1-yl]methyl]phenol
CID 160849119
3-[(4-aminoimidazo[4,5-c]pyridin-1-yl)methyl]phenol;hydrochloride
CID 139728153
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068
3-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]-5-methylidenepyrrol-2-one
CID 157220285
3-(2-sulfanylpropyl)phenol
CID 115013475
3-[[5-(2-aminoprop-2-enyl)-4-[(3,5-difluorophenyl)methyl]imidazol-1-yl]methyl]phenol;3-[[5-(2-aminoprop-2-enyl)-4-[(3-methoxyphenyl)methyl]imidazol-1-yl]methyl]phenol;3-[[5-(2-aminoprop-2-enyl)-4-(thiophen-3-ylmethyl)imidazol-1-yl]methyl]phenol;3-[4-(3,5-difluorophenyl)-1-(3-hydroxyphenyl)piperazin-2-yl]propanamide;3-[[4-(3,5-difluorophenyl)-5-(2-hydroxypropyl)imidazol-1-yl]methyl]phenol;3-[4-(3-fluorophenyl)-1-(3-hydroxyphenyl)piperazin-2-yl]propanamide;3-[1-(3-hydroxyphenyl)-4-(3-methoxyphenyl)piperazin-2-yl]propanamide;3-[[5-(2-hydroxypropyl)-4-(3-methoxyphenyl)imidazol-1-yl]methyl]phenol
CID 160995910

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol?
The IUPAC name of 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol (CID 153412254) is 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol is CC(O)Cc1c(C2=CCN=[N+]2C)ncn1Cc1cccc(O)c1.
What is the InChIKey of 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol?
The InChIKey is RQSXAGJKMNDOMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O2/c1-12(22)8-16-17(15-6-7-19-20(15)2)18-11-21(16)10-13-4-3-5-14(23)9-13/h3-6,9,11-12,22H,7-8,10H2,1-2H3/p+1.
What are the key properties of 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol?
3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol has a molecular weight of 313.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 153412254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).