tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate

C14H15BrFN3O2 — CID 66729514

IUPACtert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2[nH]ncc2Br)c1F
InChIInChI=1S/C14H15BrFN3O2/c1-14(2,3)21-13(20)18-10-6-4-5-8(11(10)16)12-9(15)7-17-19-12/h4-7H,1-3H3,(H,17,19)(H,18,20)
InChIKeyJRJLQPDTBJVOMD-UHFFFAOYSA-N
MW356.20 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate

tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate (PubChem CID 66729514) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
PubChem CID66729514
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Nametert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2[nH]ncc2Br)c1F
InChIInChI=1S/C14H15BrFN3O2/c1-14(2,3)21-13(20)18-10-6-4-5-8(11(10)16)12-9(15)7-17-19-12/h4-7H,1-3H3,(H,17,19)(H,18,20)
InChIKeyJRJLQPDTBJVOMD-UHFFFAOYSA-N
XLogP4.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl N-[4-(1H-pyrazol-3-YL)phenyl]carbamate
CID 45106171
tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate
CID 75385179
1-[3-(4-bromo-1H-pyrazol-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 9951512
tert-butyl 4-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxylate
CID 59854842
[2-fluoro-3-(2H-pyrazol-3-yl)-phenyl]-carbamic acid tert-butyl ester
CID 66729534
tert-butyl N-[3-(4-bromo-1-ethylpyrazol-3-yl)-2-fluorophenyl]carbamate
CID 66729611
tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate
CID 66828844
tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate
CID 66956215
N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(4-fluorophenyl)formamide
CID 87955222
N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide
CID 87955832
tert-butyl N-[(R)-(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate
CID 89701233
tert-butyl N-[(2S)-2-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(1H-pyrazol-5-yl)propan-2-yl]carbamate
CID 89752715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate (CID 66729514) is tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2[nH]ncc2Br)c1F.
What is the InChIKey of tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
The InChIKey is JRJLQPDTBJVOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c1-14(2,3)21-13(20)18-10-6-4-5-8(11(10)16)12-9(15)7-17-19-12/h4-7H,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate has a molecular weight of 356.20 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromo-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 66729514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).