1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium

C8H15N2+ — CID 58989549

IUPAC1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium
SMILESCC1=N[N+](C)=C(C(C)C)C1
InChIInChI=1S/C8H15N2/c1-6(2)8-5-7(3)9-10(8)4/h6H,5H2,1-4H3/q+1
InChIKeyJVRMSBGKPFZWGT-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.51
Rot. Bonds1

About 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium

1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium (PubChem CID 58989549) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium
PubChem CID58989549
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium
SMILESCC1=N[N+](C)=C(C(C)C)C1
InChIInChI=1S/C8H15N2/c1-6(2)8-5-7(3)9-10(8)4/h6H,5H2,1-4H3/q+1
InChIKeyJVRMSBGKPFZWGT-UHFFFAOYSA-N
XLogP1.51
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-propan-2-yl-4H-pyrazol-1-ium
CID 140709171
1,6-dimethyl-3-propan-2-yl-7H-imidazo[1,2-b]pyrazol-1-ium
CID 22944478
3,5-di(propan-2-yl)-4H-pyrazole
CID 58961217
argon;3,4-dimethylhexane;3,5-dimethyl-4H-pyrazole
CID 157147348
6-methyl-3-propan-2-yl-1,2,4-triazine
CID 58126762
3-chloro-5-methyl-4H-pyrazole
CID 98452102
1-propan-2-ylpyridin-1-ium-3,4-diol
CID 58374051
4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium
CID 90752708
5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraene
CID 15304008
trimethyl-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)silane
CID 21189007
3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole
CID 162784355
1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol
CID 20667801

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium?
The IUPAC name of 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium (CID 58989549) is 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium?
The canonical SMILES for 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium is CC1=N[N+](C)=C(C(C)C)C1.
What is the InChIKey of 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium?
The InChIKey is JVRMSBGKPFZWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-6(2)8-5-7(3)9-10(8)4/h6H,5H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium?
1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium has a molecular weight of 139.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium is sourced from PubChem (CID 58989549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).