ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate

C14H15ClN2O2 — CID 50884704

IUPACethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)12-8-11(5-6-13(12)15)17-10(3)7-9(2)16-17/h5-8H,4H2,1-3H3
InChIKeyAPSURNGQWBBCGU-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.32
Rot. Bonds3

About ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate

ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50884704) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50884704
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)12-8-11(5-6-13(12)15)17-10(3)7-9(2)16-17/h5-8H,4H2,1-3H3
InChIKeyAPSURNGQWBBCGU-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate (CID 50884704) is ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate is CCOC(=O)c1cc(-n2nc(C)cc2C)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is APSURNGQWBBCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-4-19-14(18)12-8-11(5-6-13(12)15)17-10(3)7-9(2)16-17/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate?
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 278.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50884704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).