1H-pyrazol-4-ylmethyl 2-chlorobenzoate

C11H9ClN2O2 — CID 15648222

IUPAC1H-pyrazol-4-ylmethyl 2-chlorobenzoate
SMILESO=C(OCc1cn[nH]c1)c1ccccc1Cl
InChIInChI=1S/C11H9ClN2O2/c12-10-4-2-1-3-9(10)11(15)16-7-8-5-13-14-6-8/h1-6H,7H2,(H,13,14)
InChIKeySGXZVYBFWJTECF-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.42
Rot. Bonds3

About 1H-pyrazol-4-ylmethyl 2-chlorobenzoate

1H-pyrazol-4-ylmethyl 2-chlorobenzoate (PubChem CID 15648222) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 1H-pyrazol-4-ylmethyl 2-chlorobenzoate.

Molecular Properties

Compound Name1H-pyrazol-4-ylmethyl 2-chlorobenzoate
PubChem CID15648222
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name1H-pyrazol-4-ylmethyl 2-chlorobenzoate
SMILESO=C(OCc1cn[nH]c1)c1ccccc1Cl
InChIInChI=1S/C11H9ClN2O2/c12-10-4-2-1-3-9(10)11(15)16-7-8-5-13-14-6-8/h1-6H,7H2,(H,13,14)
InChIKeySGXZVYBFWJTECF-UHFFFAOYSA-N
XLogP2.42
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-ylmethyl 2-chlorobenzoate?
The IUPAC name of 1H-pyrazol-4-ylmethyl 2-chlorobenzoate (CID 15648222) is 1H-pyrazol-4-ylmethyl 2-chlorobenzoate.
What is the SMILES notation for 1H-pyrazol-4-ylmethyl 2-chlorobenzoate?
The canonical SMILES for 1H-pyrazol-4-ylmethyl 2-chlorobenzoate is O=C(OCc1cn[nH]c1)c1ccccc1Cl.
What is the InChIKey of 1H-pyrazol-4-ylmethyl 2-chlorobenzoate?
The InChIKey is SGXZVYBFWJTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-10-4-2-1-3-9(10)11(15)16-7-8-5-13-14-6-8/h1-6H,7H2,(H,13,14).
What are the key properties of 1H-pyrazol-4-ylmethyl 2-chlorobenzoate?
1H-pyrazol-4-ylmethyl 2-chlorobenzoate has a molecular weight of 236.66 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-ylmethyl 2-chlorobenzoate is sourced from PubChem (CID 15648222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).