tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate

C22H24FN3O2 — CID 170765544

IUPACtert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2cnn(-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C22H24FN3O2/c1-15(25-21(27)28-22(2,3)4)16-6-5-7-17(12-16)18-13-24-26(14-18)20-10-8-19(23)9-11-20/h5-15H,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyCPLZBBMEHGKMGF-HNNXBMFYSA-N
MW381.45 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate (PubChem CID 170765544) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate
PubChem CID170765544
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2cnn(-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C22H24FN3O2/c1-15(25-21(27)28-22(2,3)4)16-6-5-7-17(12-16)18-13-24-26(14-18)20-10-8-19(23)9-11-20/h5-15H,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyCPLZBBMEHGKMGF-HNNXBMFYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
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tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
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tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833490
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
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tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
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tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate (CID 170765544) is tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2cnn(-c3ccc(F)cc3)c2)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate?
The InChIKey is CPLZBBMEHGKMGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15(25-21(27)28-22(2,3)4)16-6-5-7-17(12-16)18-13-24-26(14-18)20-10-8-19(23)9-11-20/h5-15H,1-4H3,(H,25,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate has a molecular weight of 381.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 170765544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).