benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate

C20H20FN3O2 — CID 168901881

IUPACbenzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccc(-c2c(F)cnn2C)cc1
InChIInChI=1S/C20H20FN3O2/c1-14(23-20(25)26-13-15-6-4-3-5-7-15)16-8-10-17(11-9-16)19-18(21)12-22-24(19)2/h3-12,14H,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyFMMWZOXVNCTUGG-AWEZNQCLSA-N
MW353.40 g/mol
LogP4.21
Rot. Bonds5

About benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate

benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate (PubChem CID 168901881) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate
PubChem CID168901881
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Namebenzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccc(-c2c(F)cnn2C)cc1
InChIInChI=1S/C20H20FN3O2/c1-14(23-20(25)26-13-15-6-4-3-5-7-15)16-8-10-17(11-9-16)19-18(21)12-22-24(19)2/h3-12,14H,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyFMMWZOXVNCTUGG-AWEZNQCLSA-N
XLogP4.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate (CID 168901881) is benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1ccc(-c2c(F)cnn2C)cc1.
What is the InChIKey of benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate?
The InChIKey is FMMWZOXVNCTUGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14(23-20(25)26-13-15-6-4-3-5-7-15)16-8-10-17(11-9-16)19-18(21)12-22-24(19)2/h3-12,14H,13H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate?
benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate has a molecular weight of 353.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 168901881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).