tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate

C16H16FN3O3 — CID 162737357

IUPACtert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C16H16FN3O3/c1-16(2,3)23-15(21)20-7-6-14(19-20)22-10-12-5-4-11(9-18)8-13(12)17/h4-8H,10H2,1-3H3
InChIKeyAGULJEGRYSAOOS-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate

tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate (PubChem CID 162737357) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
PubChem CID162737357
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Nametert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C16H16FN3O3/c1-16(2,3)23-15(21)20-7-6-14(19-20)22-10-12-5-4-11(9-18)8-13(12)17/h4-8H,10H2,1-3H3
InChIKeyAGULJEGRYSAOOS-UHFFFAOYSA-N
XLogP3.26
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 167093664
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913
4-[[1-(1-aminopentan-3-yl)pyrazol-3-yl]oxymethyl]-3-fluorobenzonitrile
CID 164914842
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 167438505
tert-butyl 4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176905532
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetohydrazide
CID 178144049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate (CID 162737357) is tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCc2ccc(C#N)cc2F)n1.
What is the InChIKey of tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate?
The InChIKey is AGULJEGRYSAOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-16(2,3)23-15(21)20-7-6-14(19-20)22-10-12-5-4-11(9-18)8-13(12)17/h4-8H,10H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate?
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 162737357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).