tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate

C19H26N4O2 — CID 90036757

IUPACtert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate
SMILESCc1cccc(C(C2CN(C(=O)OC(C)(C)C)C2)n2cc(N)cn2)c1
InChIInChI=1S/C19H26N4O2/c1-13-6-5-7-14(8-13)17(23-12-16(20)9-21-23)15-10-22(11-15)18(24)25-19(2,3)4/h5-9,12,15,17H,10-11,20H2,1-4H3
InChIKeyHZXHBDLOVLQJMY-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate (PubChem CID 90036757) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate
PubChem CID90036757
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nametert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate
SMILESCc1cccc(C(C2CN(C(=O)OC(C)(C)C)C2)n2cc(N)cn2)c1
InChIInChI=1S/C19H26N4O2/c1-13-6-5-7-14(8-13)17(23-12-16(20)9-21-23)15-10-22(11-15)18(24)25-19(2,3)4/h5-9,12,15,17H,10-11,20H2,1-4H3
InChIKeyHZXHBDLOVLQJMY-UHFFFAOYSA-N
XLogP3.23
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate
CID 158714521
tert-butyl 3-[(R)-(3-aminophenyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]azetidine-1-carboxylate
CID 171753487
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
tert-butyl 3-[2-amino-1-(3,5-dimethylphenyl)ethyl]piperidine-1-carboxylate
CID 83977012
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238541
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate (CID 90036757) is tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate is Cc1cccc(C(C2CN(C(=O)OC(C)(C)C)C2)n2cc(N)cn2)c1.
What is the InChIKey of tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate?
The InChIKey is HZXHBDLOVLQJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-6-5-7-14(8-13)17(23-12-16(20)9-21-23)15-10-22(11-15)18(24)25-19(2,3)4/h5-9,12,15,17H,10-11,20H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-aminopyrazol-1-yl)-(3-methylphenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 90036757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).