tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate

C16H20FN3O2 — CID 66956215

IUPACtert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate
SMILESCc1cc(-c2cc(N(C)C(=O)OC(C)(C)C)ccc2F)n[nH]1
InChIInChI=1S/C16H20FN3O2/c1-10-8-14(19-18-10)12-9-11(6-7-13(12)17)20(5)15(21)22-16(2,3)4/h6-9H,1-5H3,(H,18,19)
InChIKeyVBUADKORVKFDGH-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate

tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate (PubChem CID 66956215) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate
PubChem CID66956215
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate
SMILESCc1cc(-c2cc(N(C)C(=O)OC(C)(C)C)ccc2F)n[nH]1
InChIInChI=1S/C16H20FN3O2/c1-10-8-14(19-18-10)12-9-11(6-7-13(12)17)20(5)15(21)22-16(2,3)4/h6-9H,1-5H3,(H,18,19)
InChIKeyVBUADKORVKFDGH-UHFFFAOYSA-N
XLogP3.90
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10040397
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CID 46994246
tert-butyl [4-(1H-pyrazol-3-yl)phenyl]carbamate
CID 45106171
5-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 117880119
tert-butyl 3-(3-fluorophenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
CID 101905804
tert-butyl 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-phenylpyrazole-1-carboxylate
CID 134951564
tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 135064713
tert-butyl 3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
CID 101905801
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
CID 46991651
tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate
CID 75385179
Tert-butyl 4-(5-fluoro-1H-indazol-3-YL)piperidine-1-carboxylate
CID 49761193
N-ethyl-N-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]aniline
CID 56988449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate (CID 66956215) is tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate is Cc1cc(-c2cc(N(C)C(=O)OC(C)(C)C)ccc2F)n[nH]1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate?
The InChIKey is VBUADKORVKFDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-10-8-14(19-18-10)12-9-11(6-7-13(12)17)20(5)15(21)22-16(2,3)4/h6-9H,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate has a molecular weight of 305.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 66956215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).