pentyl formate;1H-pyrazole

C9H16N2O2 — CID 174645464

IUPACpentyl formate;1H-pyrazole
SMILESCCCCCOC=O.c1cn[nH]c1
InChIInChI=1S/C6H12O2.C3H4N2/c1-2-3-4-5-8-6-7;1-2-4-5-3-1/h6H,2-5H2,1H3;1-3H,(H,4,5)
InChIKeyJAELNRWBXBWOQZ-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.76
Rot. Bonds5

About pentyl formate;1H-pyrazole

pentyl formate;1H-pyrazole (PubChem CID 174645464) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is pentyl formate;1H-pyrazole.

Molecular Properties

Compound Namepentyl formate;1H-pyrazole
PubChem CID174645464
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namepentyl formate;1H-pyrazole
SMILESCCCCCOC=O.c1cn[nH]c1
InChIInChI=1S/C6H12O2.C3H4N2/c1-2-3-4-5-8-6-7;1-2-4-5-3-1/h6H,2-5H2,1H3;1-3H,(H,4,5)
InChIKeyJAELNRWBXBWOQZ-UHFFFAOYSA-N
XLogP1.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl formate;1H-pyrazole?
The IUPAC name of pentyl formate;1H-pyrazole (CID 174645464) is pentyl formate;1H-pyrazole.
What is the SMILES notation for pentyl formate;1H-pyrazole?
The canonical SMILES for pentyl formate;1H-pyrazole is CCCCCOC=O.c1cn[nH]c1.
What is the InChIKey of pentyl formate;1H-pyrazole?
The InChIKey is JAELNRWBXBWOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H4N2/c1-2-3-4-5-8-6-7;1-2-4-5-3-1/h6H,2-5H2,1H3;1-3H,(H,4,5).
What are the key properties of pentyl formate;1H-pyrazole?
pentyl formate;1H-pyrazole has a molecular weight of 184.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl formate;1H-pyrazole is sourced from PubChem (CID 174645464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).