3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium

C15H21ClN3O+ — CID 153296616

IUPAC3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium
SMILESCCc1nn(CC)c(-c2c[n+](O)ccc2C(C)C)c1Cl
InChIInChI=1S/C15H21ClN3O/c1-5-13-14(16)15(19(6-2)17-13)12-9-18(20)8-7-11(12)10(3)4/h7-10,20H,5-6H2,1-4H3/q+1
InChIKeyAPPHYYRWGBMZLZ-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.43
Rot. Bonds4

About 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium

3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium (PubChem CID 153296616) has the molecular formula C15H21ClN3O+ and a molecular weight of 294.81 g/mol. Its IUPAC name is 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium
PubChem CID153296616
Molecular FormulaC15H21ClN3O+
Molecular Weight294.81 g/mol
Exact Mass294.14
IUPAC Name3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium
SMILESCCc1nn(CC)c(-c2c[n+](O)ccc2C(C)C)c1Cl
InChIInChI=1S/C15H21ClN3O/c1-5-13-14(16)15(19(6-2)17-13)12-9-18(20)8-7-11(12)10(3)4/h7-10,20H,5-6H2,1-4H3/q+1
InChIKeyAPPHYYRWGBMZLZ-UHFFFAOYSA-N
XLogP3.43
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;3-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-ylpyridine
CID 158439688
ethyl 4-chloro-1-ethyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)pyrazole-3-carboxylate
CID 146279751
5-(4-bromo-2-ethoxyphenyl)-4-chloro-1,3-diethylpyrazole
CID 153296114
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid
CID 158645104
6-chloro-3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(difluoromethoxy)pyridine
CID 153296742
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
CID 153295881
ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate
CID 146285786
carbon dioxide;2-chloro-5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(difluoromethoxy)pyridine
CID 161297245
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 83091797
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1,3-diethylpyrazole
CID 153295995
5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1,3-diethylpyrazole
CID 104846518
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium (CID 153296616) is 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium is CCc1nn(CC)c(-c2c[n+](O)ccc2C(C)C)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium?
The InChIKey is APPHYYRWGBMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN3O/c1-5-13-14(16)15(19(6-2)17-13)12-9-18(20)8-7-11(12)10(3)4/h7-10,20H,5-6H2,1-4H3/q+1.
What are the key properties of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium?
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium has a molecular weight of 294.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-diethylpyrazol-5-yl)-1-hydroxy-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153296616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).