(4-chloro-1-methylpyrazol-3-yl) formate

C5H5ClN2O2 — CID 174370828

IUPAC(4-chloro-1-methylpyrazol-3-yl) formate
SMILESCn1cc(Cl)c(OC=O)n1
InChIInChI=1S/C5H5ClN2O2/c1-8-2-4(6)5(7-8)10-3-9/h2-3H,1H3
InChIKeyTXXWLRUCLFRIBC-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.61
Rot. Bonds2

About (4-chloro-1-methylpyrazol-3-yl) formate

(4-chloro-1-methylpyrazol-3-yl) formate (PubChem CID 174370828) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl) formate.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl) formate
PubChem CID174370828
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Name(4-chloro-1-methylpyrazol-3-yl) formate
SMILESCn1cc(Cl)c(OC=O)n1
InChIInChI=1S/C5H5ClN2O2/c1-8-2-4(6)5(7-8)10-3-9/h2-3H,1H3
InChIKeyTXXWLRUCLFRIBC-UHFFFAOYSA-N
XLogP0.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl) formate?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl) formate (CID 174370828) is (4-chloro-1-methylpyrazol-3-yl) formate.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl) formate?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl) formate is Cn1cc(Cl)c(OC=O)n1.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl) formate?
The InChIKey is TXXWLRUCLFRIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c1-8-2-4(6)5(7-8)10-3-9/h2-3H,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl) formate?
(4-chloro-1-methylpyrazol-3-yl) formate has a molecular weight of 160.56 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl) formate is sourced from PubChem (CID 174370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).