tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate

C16H16FN3O2 — CID 166100331

IUPACtert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2cc(F)ccc2C#N)cn1
InChIInChI=1S/C16H16FN3O2/c1-16(2,3)22-15(21)20-10-11(9-19-20)6-13-7-14(17)5-4-12(13)8-18/h4-5,7,9-10H,6H2,1-3H3
InChIKeyHVBUPCINXNQHOU-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate

tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate (PubChem CID 166100331) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate
PubChem CID166100331
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Nametert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2cc(F)ccc2C#N)cn1
InChIInChI=1S/C16H16FN3O2/c1-16(2,3)22-15(21)20-10-11(9-19-20)6-13-7-14(17)5-4-12(13)8-18/h4-5,7,9-10H,6H2,1-3H3
InChIKeyHVBUPCINXNQHOU-UHFFFAOYSA-N
XLogP3.27
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate
CID 166100292
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
tert-butyl 4-[6-cyano-5-(propan-2-ylamino)-1,8-naphthyridin-3-yl]pyrazole-1-carboxylate
CID 163211438
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425
3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
tert-butyl 7-(2-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482
4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile
CID 166100346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate (CID 166100331) is tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Cc2cc(F)ccc2C#N)cn1.
What is the InChIKey of tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate?
The InChIKey is HVBUPCINXNQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-16(2,3)22-15(21)20-10-11(9-19-20)6-13-7-14(17)5-4-12(13)8-18/h4-5,7,9-10H,6H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate?
tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 166100331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).