butyl formate;1H-pyrazole

C8H14N2O2 — CID 174632916

IUPACbutyl formate;1H-pyrazole
SMILESCCCCOC=O.c1cn[nH]c1
InChIInChI=1S/C5H10O2.C3H4N2/c1-2-3-4-7-5-6;1-2-4-5-3-1/h5H,2-4H2,1H3;1-3H,(H,4,5)
InChIKeyHRJBQUFATYYHKY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.37
Rot. Bonds4

About butyl formate;1H-pyrazole

butyl formate;1H-pyrazole (PubChem CID 174632916) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is butyl formate;1H-pyrazole.

Molecular Properties

Compound Namebutyl formate;1H-pyrazole
PubChem CID174632916
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namebutyl formate;1H-pyrazole
SMILESCCCCOC=O.c1cn[nH]c1
InChIInChI=1S/C5H10O2.C3H4N2/c1-2-3-4-7-5-6;1-2-4-5-3-1/h5H,2-4H2,1H3;1-3H,(H,4,5)
InChIKeyHRJBQUFATYYHKY-UHFFFAOYSA-N
XLogP1.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.37
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 butyl formate;1H-pyrazole?
The IUPAC name of butyl formate;1H-pyrazole (CID 174632916) is butyl formate;1H-pyrazole.
What is the SMILES notation for butyl formate;1H-pyrazole?
The canonical SMILES for butyl formate;1H-pyrazole is CCCCOC=O.c1cn[nH]c1.
What is the InChIKey of butyl formate;1H-pyrazole?
The InChIKey is HRJBQUFATYYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H4N2/c1-2-3-4-7-5-6;1-2-4-5-3-1/h5H,2-4H2,1H3;1-3H,(H,4,5).
What are the key properties of butyl formate;1H-pyrazole?
butyl formate;1H-pyrazole has a molecular weight of 170.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl formate;1H-pyrazole is sourced from PubChem (CID 174632916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).