[(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C16H15ClN2O4 — CID 40985896

IUPAC[(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)O[C@@H]3CCOC3=O)cc2)c(C)c1Cl
InChIInChI=1S/C16H15ClN2O4/c1-9-14(17)10(2)19(18-9)12-5-3-11(4-6-12)15(20)23-13-7-8-22-16(13)21/h3-6,13H,7-8H2,1-2H3/t13-/m1/s1
InChIKeyDLTXCOJCKRVUDC-CYBMUJFWSA-N
MW334.76 g/mol
LogP2.61
Rot. Bonds3

About [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

[(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 40985896) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID40985896
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name[(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)O[C@@H]3CCOC3=O)cc2)c(C)c1Cl
InChIInChI=1S/C16H15ClN2O4/c1-9-14(17)10(2)19(18-9)12-5-3-11(4-6-12)15(20)23-13-7-8-22-16(13)21/h3-6,13H,7-8H2,1-2H3/t13-/m1/s1
InChIKeyDLTXCOJCKRVUDC-CYBMUJFWSA-N
XLogP2.61
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 40985896) is [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)O[C@@H]3CCOC3=O)cc2)c(C)c1Cl.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is DLTXCOJCKRVUDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-9-14(17)10(2)19(18-9)12-5-3-11(4-6-12)15(20)23-13-7-8-22-16(13)21/h3-6,13H,7-8H2,1-2H3/t13-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
[(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 334.76 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 40985896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).