propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate

C16H20FN3O3 — CID 67168047

IUPACpropan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate
SMILESCC(C)OCc1[nH]nc(-c2ncccc2F)c1C(=O)OC(C)C
InChIInChI=1S/C16H20FN3O3/c1-9(2)22-8-12-13(16(21)23-10(3)4)15(20-19-12)14-11(17)6-5-7-18-14/h5-7,9-10H,8H2,1-4H3,(H,19,20)
InChIKeyTURVUKFHRAMXQY-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.10
Rot. Bonds6

About propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate

propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate (PubChem CID 67168047) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate
PubChem CID67168047
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Namepropan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate
SMILESCC(C)OCc1[nH]nc(-c2ncccc2F)c1C(=O)OC(C)C
InChIInChI=1S/C16H20FN3O3/c1-9(2)22-8-12-13(16(21)23-10(3)4)15(20-19-12)14-11(17)6-5-7-18-14/h5-7,9-10H,8H2,1-4H3,(H,19,20)
InChIKeyTURVUKFHRAMXQY-UHFFFAOYSA-N
XLogP3.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate (CID 67168047) is propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate is CC(C)OCc1[nH]nc(-c2ncccc2F)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is TURVUKFHRAMXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-9(2)22-8-12-13(16(21)23-10(3)4)15(20-19-12)14-11(17)6-5-7-18-14/h5-7,9-10H,8H2,1-4H3,(H,19,20).
What are the key properties of propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate?
propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3-fluoro-2-pyridinyl)-5-(propan-2-yloxymethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 67168047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).