2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol

C16H30N2O — CID 80557979

IUPAC2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol
SMILESCCCCCC(C)(O)Cc1ccn(C(CC)CC)n1
InChIInChI=1S/C16H30N2O/c1-5-8-9-11-16(4,19)13-14-10-12-18(17-14)15(6-2)7-3/h10,12,15,19H,5-9,11,13H2,1-4H3
InChIKeyRZWUEOKBJFLBPM-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.12
Rot. Bonds9

About 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol

2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol (PubChem CID 80557979) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol
PubChem CID80557979
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol
SMILESCCCCCC(C)(O)Cc1ccn(C(CC)CC)n1
InChIInChI=1S/C16H30N2O/c1-5-8-9-11-16(4,19)13-14-10-12-18(17-14)15(6-2)7-3/h10,12,15,19H,5-9,11,13H2,1-4H3
InChIKeyRZWUEOKBJFLBPM-UHFFFAOYSA-N
XLogP4.12
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol?
The IUPAC name of 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol (CID 80557979) is 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol.
What is the SMILES notation for 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol?
The canonical SMILES for 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol is CCCCCC(C)(O)Cc1ccn(C(CC)CC)n1.
What is the InChIKey of 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol?
The InChIKey is RZWUEOKBJFLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-5-8-9-11-16(4,19)13-14-10-12-18(17-14)15(6-2)7-3/h10,12,15,19H,5-9,11,13H2,1-4H3.
What are the key properties of 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol?
2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol has a molecular weight of 266.43 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol is sourced from PubChem (CID 80557979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).