tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate

C19H21FN4O2 — CID 172915325

IUPACtert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(-c3cc(C#N)ccc3F)cn2)C1
InChIInChI=1S/C19H21FN4O2/c1-19(2,3)26-18(25)23-9-14(10-23)11-24-12-15(8-22-24)16-6-13(7-21)4-5-17(16)20/h4-6,8,12,14H,9-11H2,1-3H3
InChIKeyYRSSXSFBGJVOPB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 172915325) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
PubChem CID172915325
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Nametert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(-c3cc(C#N)ccc3F)cn2)C1
InChIInChI=1S/C19H21FN4O2/c1-19(2,3)26-18(25)23-9-14(10-23)11-24-12-15(8-22-24)16-6-13(7-21)4-5-17(16)20/h4-6,8,12,14H,9-11H2,1-3H3
InChIKeyYRSSXSFBGJVOPB-UHFFFAOYSA-N
XLogP3.43
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
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CID 172915331
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171919908
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171921646
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate (CID 172915325) is tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc(-c3cc(C#N)ccc3F)cn2)C1.
What is the InChIKey of tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is YRSSXSFBGJVOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-19(2,3)26-18(25)23-9-14(10-23)11-24-12-15(8-22-24)16-6-13(7-21)4-5-17(16)20/h4-6,8,12,14H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 172915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).