1-methyl-5-octan-2-ylpyrazole

C12H22N2 — CID 135218459

IUPAC1-methyl-5-octan-2-ylpyrazole
SMILESCCCCCCC(C)c1ccnn1C
InChIInChI=1S/C12H22N2/c1-4-5-6-7-8-11(2)12-9-10-13-14(12)3/h9-11H,4-8H2,1-3H3
InChIKeyKEJUMGBGIMZPOF-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.49
Rot. Bonds6

About 1-methyl-5-octan-2-ylpyrazole

1-methyl-5-octan-2-ylpyrazole (PubChem CID 135218459) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-methyl-5-octan-2-ylpyrazole.

Molecular Properties

Compound Name1-methyl-5-octan-2-ylpyrazole
PubChem CID135218459
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-methyl-5-octan-2-ylpyrazole
SMILESCCCCCCC(C)c1ccnn1C
InChIInChI=1S/C12H22N2/c1-4-5-6-7-8-11(2)12-9-10-13-14(12)3/h9-11H,4-8H2,1-3H3
InChIKeyKEJUMGBGIMZPOF-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpyrazol-3-yl)hexan-1-ol
CID 63960741
N-methyl-1-(2-methylpyrazol-3-yl)undecan-1-amine
CID 105138251
1-(2-methylpyrazol-3-yl)dodecylhydrazine
CID 105307363
3-(2-methylpyrazol-3-yl)-N-propylbutan-1-amine
CID 81019743
1-(2-methylpyrazol-3-yl)-N-propyloctan-1-amine
CID 115858544
5-(3-butylheptan-2-yl)-1-methylpyrazole
CID 151974382
3-(2-methylpyrazol-3-yl)-N-propan-2-ylbutan-1-amine
CID 81019413
(2S)-2-(2-methylpyrazol-3-yl)propan-1-ol
CID 177004223
N-heptan-2-yl-2-methylpyrazol-3-amine
CID 115921288
2-methyl-1-(2-methylpyrazol-3-yl)pentan-1-ol
CID 63960739
1-(2-methylpyrazol-3-yl)-N-propylpentan-1-amine
CID 79411759
N-ethyl-2-methyl-1-(2-methylpyrazol-3-yl)propan-1-amine
CID 63962680

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-octan-2-ylpyrazole?
The IUPAC name of 1-methyl-5-octan-2-ylpyrazole (CID 135218459) is 1-methyl-5-octan-2-ylpyrazole.
What is the SMILES notation for 1-methyl-5-octan-2-ylpyrazole?
The canonical SMILES for 1-methyl-5-octan-2-ylpyrazole is CCCCCCC(C)c1ccnn1C.
What is the InChIKey of 1-methyl-5-octan-2-ylpyrazole?
The InChIKey is KEJUMGBGIMZPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-5-6-7-8-11(2)12-9-10-13-14(12)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-methyl-5-octan-2-ylpyrazole?
1-methyl-5-octan-2-ylpyrazole has a molecular weight of 194.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-octan-2-ylpyrazole is sourced from PubChem (CID 135218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).