benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate

C19H24FN3O2 — CID 77305789

IUPACbenzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC1CC(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FN3O2/c1-13-18(14(2)22(3)21-13)10-17-9-16(20)11-23(17)19(24)25-12-15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3
InChIKeyXWORJWVMMJVJDC-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.33
Rot. Bonds4

About benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate

benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 77305789) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID77305789
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Namebenzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC1CC(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FN3O2/c1-13-18(14(2)22(3)21-13)10-17-9-16(20)11-23(17)19(24)25-12-15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3
InChIKeyXWORJWVMMJVJDC-UHFFFAOYSA-N
XLogP3.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate (CID 77305789) is benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate is Cc1nn(C)c(C)c1CC1CC(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XWORJWVMMJVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-13-18(14(2)22(3)21-13)10-17-9-16(20)11-23(17)19(24)25-12-15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3.
What are the key properties of benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77305789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).