3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium

C10H19N2+ — CID 140844143

IUPAC3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium
SMILESCC1C=C(C(C)C)[N+](C(C)C)=N1
InChIInChI=1S/C10H19N2/c1-7(2)10-6-9(5)11-12(10)8(3)4/h6-9H,1-5H3/q+1
InChIKeyNXAXOHZDRBGBRD-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.80
Rot. Bonds2

About 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium

3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium (PubChem CID 140844143) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium.

Molecular Properties

Compound Name3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium
PubChem CID140844143
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium
SMILESCC1C=C(C(C)C)[N+](C(C)C)=N1
InChIInChI=1S/C10H19N2/c1-7(2)10-6-9(5)11-12(10)8(3)4/h6-9H,1-5H3/q+1
InChIKeyNXAXOHZDRBGBRD-UHFFFAOYSA-N
XLogP2.80
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.80
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

3,5-di(propan-2-yl)-3H-pyrazole
CID 58574928
1,5-Di(propan-2-yl)-2,3-dihydropyrrole
CID 59559329
1-butyl-2,3,5-trimethyl-3H-pyrazole
CID 86249096
1-ethyl-2,3,5-trimethyl-3H-pyrazole
CID 86249110
1,3,5-trimethyl-2-propyl-3H-pyrazole
CID 86249112
2-butyl-1,3,5-trimethyl-3H-pyrazole
CID 89400345
2-ethyl-1,3,5-trimethyl-3H-pyrazole
CID 89400366
1-Ethyl-5-propan-2-yl-2,3-dihydropyrrole
CID 89630866
3-ethyl-6-propan-2-yl-4H-triazine
CID 91335343
(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole
CID 91467666
(E)-N,5-dimethyl-N-propan-2-ylhex-3-en-3-amine
CID 134597011
(Z)-N,4-dimethyl-N-propan-2-ylpent-2-en-3-amine
CID 135253822

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?
The IUPAC name of 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium (CID 140844143) is 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium.
What is the SMILES notation for 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?
The canonical SMILES for 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium is CC1C=C(C(C)C)[N+](C(C)C)=N1.
What is the InChIKey of 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?
The InChIKey is NXAXOHZDRBGBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-7(2)10-6-9(5)11-12(10)8(3)4/h6-9H,1-5H3/q+1.
What are the key properties of 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?
3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium has a molecular weight of 167.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium is sourced from PubChem (CID 140844143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).