tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate

C14H16FN3O2 — CID 66729534

IUPACtert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2ccn[nH]2)c1F
InChIInChI=1S/C14H16FN3O2/c1-14(2,3)20-13(19)17-11-6-4-5-9(12(11)15)10-7-8-16-18-10/h4-8H,1-3H3,(H,16,18)(H,17,19)
InChIKeyCEFAOADSDLNEIY-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate

tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate (PubChem CID 66729534) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate
PubChem CID66729534
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nametert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2ccn[nH]2)c1F
InChIInChI=1S/C14H16FN3O2/c1-14(2,3)20-13(19)17-11-6-4-5-9(12(11)15)10-7-8-16-18-10/h4-8H,1-3H3,(H,16,18)(H,17,19)
InChIKeyCEFAOADSDLNEIY-UHFFFAOYSA-N
XLogP3.56
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate (CID 66729534) is tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2ccn[nH]2)c1F.
What is the InChIKey of tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate?
The InChIKey is CEFAOADSDLNEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-14(2,3)20-13(19)17-11-6-4-5-9(12(11)15)10-7-8-16-18-10/h4-8H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate?
tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate has a molecular weight of 277.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-3-(1H-pyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 66729534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).