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

C20H24N4O3 — CID 172914755

IUPACtert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCOc1cc(C#N)ccc1-c1cnn(CC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-19(25)23-10-15(11-23)12-24-13-16(9-22-24)17-6-5-14(8-21)7-18(17)26-4/h5-7,9,13,15H,10-12H2,1-4H3
InChIKeyKSRAJGHJXPAEJP-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.30
Rot. Bonds4

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

tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 172914755) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
PubChem CID172914755
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCOc1cc(C#N)ccc1-c1cnn(CC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-19(25)23-10-15(11-23)12-24-13-16(9-22-24)17-6-5-14(8-21)7-18(17)26-4/h5-7,9,13,15H,10-12H2,1-4H3
InChIKeyKSRAJGHJXPAEJP-UHFFFAOYSA-N
XLogP3.30
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172915325
3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172914763
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750
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 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate (CID 172914755) is tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate is COc1cc(C#N)ccc1-c1cnn(CC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is KSRAJGHJXPAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)27-19(25)23-10-15(11-23)12-24-13-16(9-22-24)17-6-5-14(8-21)7-18(17)26-4/h5-7,9,13,15H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 172914755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).