(4-chloro-1H-pyrazol-5-yl) formate

C4H3ClN2O2 — CID 175258968

IUPAC(4-chloro-1H-pyrazol-5-yl) formate
SMILESO=COc1[nH]ncc1Cl
InChIInChI=1S/C4H3ClN2O2/c5-3-1-6-7-4(3)9-2-8/h1-2H,(H,6,7)
InChIKeyPYXAKYSFNMWZFH-UHFFFAOYSA-N
MW146.53 g/mol
LogP0.60
Rot. Bonds2

About (4-chloro-1H-pyrazol-5-yl) formate

(4-chloro-1H-pyrazol-5-yl) formate (PubChem CID 175258968) has the molecular formula C4H3ClN2O2 and a molecular weight of 146.53 g/mol. Its IUPAC name is (4-chloro-1H-pyrazol-5-yl) formate.

Molecular Properties

Compound Name(4-chloro-1H-pyrazol-5-yl) formate
PubChem CID175258968
Molecular FormulaC4H3ClN2O2
Molecular Weight146.53 g/mol
Exact Mass145.99
IUPAC Name(4-chloro-1H-pyrazol-5-yl) formate
SMILESO=COc1[nH]ncc1Cl
InChIInChI=1S/C4H3ClN2O2/c5-3-1-6-7-4(3)9-2-8/h1-2H,(H,6,7)
InChIKeyPYXAKYSFNMWZFH-UHFFFAOYSA-N
XLogP0.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.53
LogP ≤ 50.60
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 (4-chloro-1H-pyrazol-5-yl) formate?
The IUPAC name of (4-chloro-1H-pyrazol-5-yl) formate (CID 175258968) is (4-chloro-1H-pyrazol-5-yl) formate.
What is the SMILES notation for (4-chloro-1H-pyrazol-5-yl) formate?
The canonical SMILES for (4-chloro-1H-pyrazol-5-yl) formate is O=COc1[nH]ncc1Cl.
What is the InChIKey of (4-chloro-1H-pyrazol-5-yl) formate?
The InChIKey is PYXAKYSFNMWZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O2/c5-3-1-6-7-4(3)9-2-8/h1-2H,(H,6,7).
What are the key properties of (4-chloro-1H-pyrazol-5-yl) formate?
(4-chloro-1H-pyrazol-5-yl) formate has a molecular weight of 146.53 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrazol-5-yl) formate is sourced from PubChem (CID 175258968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).