hexyl formate;1H-pyrazole

C10H18N2O2 — CID 174632897

IUPAChexyl formate;1H-pyrazole
SMILESCCCCCCOC=O.c1cn[nH]c1
InChIInChI=1S/C7H14O2.C3H4N2/c1-2-3-4-5-6-9-7-8;1-2-4-5-3-1/h7H,2-6H2,1H3;1-3H,(H,4,5)
InChIKeyKSCOTFYIZFCFFI-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.15
Rot. Bonds6

About hexyl formate;1H-pyrazole

hexyl formate;1H-pyrazole (PubChem CID 174632897) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is hexyl formate;1H-pyrazole.

Molecular Properties

Compound Namehexyl formate;1H-pyrazole
PubChem CID174632897
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namehexyl formate;1H-pyrazole
SMILESCCCCCCOC=O.c1cn[nH]c1
InChIInChI=1S/C7H14O2.C3H4N2/c1-2-3-4-5-6-9-7-8;1-2-4-5-3-1/h7H,2-6H2,1H3;1-3H,(H,4,5)
InChIKeyKSCOTFYIZFCFFI-UHFFFAOYSA-N
XLogP2.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.15
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 hexyl formate;1H-pyrazole?
The IUPAC name of hexyl formate;1H-pyrazole (CID 174632897) is hexyl formate;1H-pyrazole.
What is the SMILES notation for hexyl formate;1H-pyrazole?
The canonical SMILES for hexyl formate;1H-pyrazole is CCCCCCOC=O.c1cn[nH]c1.
What is the InChIKey of hexyl formate;1H-pyrazole?
The InChIKey is KSCOTFYIZFCFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C3H4N2/c1-2-3-4-5-6-9-7-8;1-2-4-5-3-1/h7H,2-6H2,1H3;1-3H,(H,4,5).
What are the key properties of hexyl formate;1H-pyrazole?
hexyl formate;1H-pyrazole has a molecular weight of 198.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl formate;1H-pyrazole is sourced from PubChem (CID 174632897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).