4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium

C17H26N3+ — CID 170215612

IUPAC4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium
SMILESCn1cc(C(C)(C)C[n+]2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C17H26N3/c1-16(2,3)14-7-9-20(10-8-14)13-17(4,5)15-11-18-19(6)12-15/h7-12H,13H2,1-6H3/q+1
InChIKeyMDWUNYNQMTUBAC-UHFFFAOYSA-N
MW272.42 g/mol
LogP2.98
Rot. Bonds3

About 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium

4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium (PubChem CID 170215612) has the molecular formula C17H26N3+ and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium
PubChem CID170215612
Molecular FormulaC17H26N3+
Molecular Weight272.42 g/mol
Exact Mass272.21
IUPAC Name4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium
SMILESCn1cc(C(C)(C)C[n+]2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C17H26N3/c1-16(2,3)14-7-9-20(10-8-14)13-17(4,5)15-11-18-19(6)12-15/h7-12H,13H2,1-6H3/q+1
InChIKeyMDWUNYNQMTUBAC-UHFFFAOYSA-N
XLogP2.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole
CID 64717917
(2S)-1-amino-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 95396406
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
ethane;1-methyl-4-(trifluoromethyl)pyrazole
CID 145172818
1-[(4-ethylphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457689
2-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)propan-2-ol
CID 66039398
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
2-hydroxy-2-(1-methylpyrazol-4-yl)propanoic acid
CID 82412575
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
1-[(4,4-dimethylcyclohexyl)amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111467303
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium (CID 170215612) is 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium is Cn1cc(C(C)(C)C[n+]2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium?
The InChIKey is MDWUNYNQMTUBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3/c1-16(2,3)14-7-9-20(10-8-14)13-17(4,5)15-11-18-19(6)12-15/h7-12H,13H2,1-6H3/q+1.
What are the key properties of 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium?
4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium has a molecular weight of 272.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium is sourced from PubChem (CID 170215612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).