propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate

C16H18F2N2O3 — CID 158881699

IUPACpropan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C16H18F2N2O3/c1-10(2)23-16(21)12-6-4-5-11(15(17)18)13(12)9-22-14-7-8-20(3)19-14/h4-8,10,15H,9H2,1-3H3
InChIKeyJDCKVAQAJJMQJX-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.50
Rot. Bonds6

About propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate

propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 158881699) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID158881699
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namepropan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCC(C)OC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C16H18F2N2O3/c1-10(2)23-16(21)12-6-4-5-11(15(17)18)13(12)9-22-14-7-8-20(3)19-14/h4-8,10,15H,9H2,1-3H3
InChIKeyJDCKVAQAJJMQJX-UHFFFAOYSA-N
XLogP3.50
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (CID 158881699) is propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is CC(C)OC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1.
What is the InChIKey of propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is JDCKVAQAJJMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-10(2)23-16(21)12-6-4-5-11(15(17)18)13(12)9-22-14-7-8-20(3)19-14/h4-8,10,15H,9H2,1-3H3.
What are the key properties of propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 158881699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).