[(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate

C13H14FN3O2 — CID 168756649

IUPAC[(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](C)c1ccc(-n2cc(F)cn2)cc1
InChIInChI=1S/C13H14FN3O2/c1-9(19-13(18)15-2)10-3-5-12(6-4-10)17-8-11(14)7-16-17/h3-9H,1-2H3,(H,15,18)/t9-/m0/s1
InChIKeyCLNVXVSBNXSADI-VIFPVBQESA-N
MW263.27 g/mol
LogP2.43
Rot. Bonds3

About [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate

[(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate (PubChem CID 168756649) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate
PubChem CID168756649
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name[(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](C)c1ccc(-n2cc(F)cn2)cc1
InChIInChI=1S/C13H14FN3O2/c1-9(19-13(18)15-2)10-3-5-12(6-4-10)17-8-11(14)7-16-17/h3-9H,1-2H3,(H,15,18)/t9-/m0/s1
InChIKeyCLNVXVSBNXSADI-VIFPVBQESA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate?
The IUPAC name of [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate (CID 168756649) is [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate.
What is the SMILES notation for [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate?
The canonical SMILES for [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate is CNC(=O)O[C@@H](C)c1ccc(-n2cc(F)cn2)cc1.
What is the InChIKey of [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate?
The InChIKey is CLNVXVSBNXSADI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-9(19-13(18)15-2)10-3-5-12(6-4-10)17-8-11(14)7-16-17/h3-9H,1-2H3,(H,15,18)/t9-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate?
[(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate has a molecular weight of 263.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-fluoropyrazol-1-yl)phenyl]ethyl] N-methylcarbamate is sourced from PubChem (CID 168756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).