(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol

C12H22N2O — CID 54850793

IUPAC(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol
SMILESCCCCCCCc1n[nH]c(C)c1CO
InChIInChI=1S/C12H22N2O/c1-3-4-5-6-7-8-12-11(9-15)10(2)13-14-12/h15H,3-9H2,1-2H3,(H,13,14)
InChIKeyDZQLEDSDFFPVRQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.72
Rot. Bonds7

About (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol

(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol (PubChem CID 54850793) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol
PubChem CID54850793
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol
SMILESCCCCCCCc1n[nH]c(C)c1CO
InChIInChI=1S/C12H22N2O/c1-3-4-5-6-7-8-12-11(9-15)10(2)13-14-12/h15H,3-9H2,1-2H3,(H,13,14)
InChIKeyDZQLEDSDFFPVRQ-UHFFFAOYSA-N
XLogP2.72
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trioctyl-1H-pyrazole
CID 139676561
3,4,5-trihexyl-1H-pyrazole
CID 139676560
4-methyl-5-octyl-2H-triazole
CID 21337908
(3-bromo-5-methyl-1H-pyrazol-4-yl)methanol
CID 84662967
4,5,6-trioctylpyrimidine
CID 91147699
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
4-heptyl-5-methyl-1H-imidazole
CID 89069470
6-pentyl-2H-1,2,4-triazine-3,5-dione
CID 45071934
[3-(4-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 54850926
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521
(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)methanol
CID 54850651
4,5,6-tri(docosyl)-2-propylpyrimidine
CID 90898493

Frequently Asked Questions

What is the IUPAC name of (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol?
The IUPAC name of (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol (CID 54850793) is (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol.
What is the SMILES notation for (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol?
The canonical SMILES for (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol is CCCCCCCc1n[nH]c(C)c1CO.
What is the InChIKey of (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol?
The InChIKey is DZQLEDSDFFPVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-4-5-6-7-8-12-11(9-15)10(2)13-14-12/h15H,3-9H2,1-2H3,(H,13,14).
What are the key properties of (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol?
(3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol has a molecular weight of 210.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptyl-5-methyl-1H-pyrazol-4-yl)methanol is sourced from PubChem (CID 54850793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).