tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate

C18H17ClF3N5O2 — CID 155385407

IUPACtert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(Cl)n3)cn2)C1
InChIInChI=1S/C18H17ClF3N5O2/c1-17(2,3)29-16(28)26-8-11(9-26)27-7-10(6-24-27)14-4-13(18(20,21)22)12(5-23)15(19)25-14/h4,6-7,11H,8-9H2,1-3H3
InChIKeyHOZGJHWZOJVGEU-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 155385407) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID155385407
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC Nametert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(Cl)n3)cn2)C1
InChIInChI=1S/C18H17ClF3N5O2/c1-17(2,3)29-16(28)26-8-11(9-26)27-7-10(6-24-27)14-4-13(18(20,21)22)12(5-23)15(19)25-14/h4,6-7,11H,8-9H2,1-3H3
InChIKeyHOZGJHWZOJVGEU-UHFFFAOYSA-N
XLogP4.28
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 155385459
tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 169247288
tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 172907076
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385386
tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 171847795
[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid
CID 155385452
tert-butyl 3-[4-(2-methoxy-3,6-dimethylphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 167486323
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
CID 155385397
tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 172994038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate (CID 155385407) is tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(Cl)n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is HOZGJHWZOJVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-17(2,3)29-16(28)26-8-11(9-26)27-7-10(6-24-27)14-4-13(18(20,21)22)12(5-23)15(19)25-14/h4,6-7,11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 427.81 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155385407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).