tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate

C22H31N3O2 — CID 155674427

IUPACtert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)Cc1cc(-c2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2)n[nH]1
InChIInChI=1S/C22H31N3O2/c1-21(2,3)12-18-11-19(24-23-18)16-9-7-15(8-10-16)17-13-25(14-17)20(26)27-22(4,5)6/h7-11,17H,12-14H2,1-6H3,(H,23,24)
InChIKeyPEICKBFZRZWJAS-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate

tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate (PubChem CID 155674427) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate
PubChem CID155674427
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nametert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)Cc1cc(-c2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2)n[nH]1
InChIInChI=1S/C22H31N3O2/c1-21(2,3)12-18-11-19(24-23-18)16-9-7-15(8-10-16)17-13-25(14-17)20(26)27-22(4,5)6/h7-11,17H,12-14H2,1-6H3,(H,23,24)
InChIKeyPEICKBFZRZWJAS-UHFFFAOYSA-N
XLogP5.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
CID 162745881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate (CID 155674427) is tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate is CC(C)(C)Cc1cc(-c2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2)n[nH]1.
What is the InChIKey of tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate?
The InChIKey is PEICKBFZRZWJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-21(2,3)12-18-11-19(24-23-18)16-9-7-15(8-10-16)17-13-25(14-17)20(26)27-22(4,5)6/h7-11,17H,12-14H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 155674427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).