1-hexyl-3-propan-2-ylpyrazole

C12H22N2 — CID 122705458

IUPAC1-hexyl-3-propan-2-ylpyrazole
SMILESCCCCCCn1ccc(C(C)C)n1
InChIInChI=1S/C12H22N2/c1-4-5-6-7-9-14-10-8-12(13-14)11(2)3/h8,10-11H,4-7,9H2,1-3H3
InChIKeyPIVVKVNDQZMWBJ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds6

About 1-hexyl-3-propan-2-ylpyrazole

1-hexyl-3-propan-2-ylpyrazole (PubChem CID 122705458) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-hexyl-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-hexyl-3-propan-2-ylpyrazole
PubChem CID122705458
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-hexyl-3-propan-2-ylpyrazole
SMILESCCCCCCn1ccc(C(C)C)n1
InChIInChI=1S/C12H22N2/c1-4-5-6-7-9-14-10-8-12(13-14)11(2)3/h8,10-11H,4-7,9H2,1-3H3
InChIKeyPIVVKVNDQZMWBJ-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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-(3-methoxypropyl)-3-propan-2-ylpyrazole
CID 129255782
ethane;1-ethyl-3-propan-2-ylpyrazole
CID 143299826
1-(3-phenylpropyl)-3-propan-2-ylpyrazole
CID 66014343
3-iodo-1-octylpyrazole
CID 79787122
3-fluoro-1-octylpyrazole
CID 141348983
(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol
CID 129418616
1-hexan-2-yl-3-propan-2-ylpyrazole
CID 122705387
1-heptyl-3-nitropyrazole
CID 50999822
1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
CID 178017881
3-bromo-1-butylpyrazole
CID 90102192
1-(difluoromethyl)-3-propan-2-ylpyrazole;1-ethyl-3-propan-2-ylpyrazole
CID 169237555
1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole
CID 135280626

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-propan-2-ylpyrazole?
The IUPAC name of 1-hexyl-3-propan-2-ylpyrazole (CID 122705458) is 1-hexyl-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-hexyl-3-propan-2-ylpyrazole?
The canonical SMILES for 1-hexyl-3-propan-2-ylpyrazole is CCCCCCn1ccc(C(C)C)n1.
What is the InChIKey of 1-hexyl-3-propan-2-ylpyrazole?
The InChIKey is PIVVKVNDQZMWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-5-6-7-9-14-10-8-12(13-14)11(2)3/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 1-hexyl-3-propan-2-ylpyrazole?
1-hexyl-3-propan-2-ylpyrazole has a molecular weight of 194.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-propan-2-ylpyrazole is sourced from PubChem (CID 122705458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).