[2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate

C8H11ClN2O2 — CID 174417468

IUPAC[2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate
SMILESCCC(Cl)(Cc1cn[nH]c1)OC=O
InChIInChI=1S/C8H11ClN2O2/c1-2-8(9,13-6-12)3-7-4-10-11-5-7/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyPGPSWWXYRNQWSR-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.47
Rot. Bonds5

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

[2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate (PubChem CID 174417468) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate.

Molecular Properties

Compound Name[2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate
PubChem CID174417468
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name[2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate
SMILESCCC(Cl)(Cc1cn[nH]c1)OC=O
InChIInChI=1S/C8H11ClN2O2/c1-2-8(9,13-6-12)3-7-4-10-11-5-7/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyPGPSWWXYRNQWSR-UHFFFAOYSA-N
XLogP1.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
The IUPAC name of [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate (CID 174417468) is [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate.
What is the SMILES notation for [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
The canonical SMILES for [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate is CCC(Cl)(Cc1cn[nH]c1)OC=O.
What is the InChIKey of [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
The InChIKey is PGPSWWXYRNQWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-2-8(9,13-6-12)3-7-4-10-11-5-7/h4-6H,2-3H2,1H3,(H,10,11).
What are the key properties of [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
[2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate has a molecular weight of 202.64 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-(1H-pyrazol-4-yl)butan-2-yl] formate is sourced from PubChem (CID 174417468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).