1-(1H-pyrazol-4-yl)butan-2-yl formate

C8H12N2O2 — CID 174413718

IUPAC1-(1H-pyrazol-4-yl)butan-2-yl formate
SMILESCCC(Cc1cn[nH]c1)OC=O
InChIInChI=1S/C8H12N2O2/c1-2-8(12-6-11)3-7-4-9-10-5-7/h4-6,8H,2-3H2,1H3,(H,9,10)
InChIKeyPMLOQFCSFDAAAR-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.90
Rot. Bonds5

About 1-(1H-pyrazol-4-yl)butan-2-yl formate

1-(1H-pyrazol-4-yl)butan-2-yl formate (PubChem CID 174413718) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)butan-2-yl formate.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)butan-2-yl formate
PubChem CID174413718
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(1H-pyrazol-4-yl)butan-2-yl formate
SMILESCCC(Cc1cn[nH]c1)OC=O
InChIInChI=1S/C8H12N2O2/c1-2-8(12-6-11)3-7-4-9-10-5-7/h4-6,8H,2-3H2,1H3,(H,9,10)
InChIKeyPMLOQFCSFDAAAR-UHFFFAOYSA-N
XLogP0.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)butan-2-yl formate?
The IUPAC name of 1-(1H-pyrazol-4-yl)butan-2-yl formate (CID 174413718) is 1-(1H-pyrazol-4-yl)butan-2-yl formate.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)butan-2-yl formate?
The canonical SMILES for 1-(1H-pyrazol-4-yl)butan-2-yl formate is CCC(Cc1cn[nH]c1)OC=O.
What is the InChIKey of 1-(1H-pyrazol-4-yl)butan-2-yl formate?
The InChIKey is PMLOQFCSFDAAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-8(12-6-11)3-7-4-9-10-5-7/h4-6,8H,2-3H2,1H3,(H,9,10).
What are the key properties of 1-(1H-pyrazol-4-yl)butan-2-yl formate?
1-(1H-pyrazol-4-yl)butan-2-yl formate has a molecular weight of 168.20 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)butan-2-yl formate is sourced from PubChem (CID 174413718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).