tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate

C17H22N4O2 — CID 103645667

IUPACtert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(-c3ccn[nH]3)cc2)C1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-10-14(11-21)19-13-6-4-12(5-7-13)15-8-9-18-20-15/h4-9,14,19H,10-11H2,1-3H3,(H,18,20)
InChIKeyJHORVVNDYJANHY-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate

tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate (PubChem CID 103645667) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
PubChem CID103645667
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(-c3ccn[nH]3)cc2)C1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-10-14(11-21)19-13-6-4-12(5-7-13)15-8-9-18-20-15/h4-9,14,19H,10-11H2,1-3H3,(H,18,20)
InChIKeyJHORVVNDYJANHY-UHFFFAOYSA-N
XLogP3.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 3-(1H-indol-5-ylamino)azetidine-1-carboxylate
CID 63303300
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
CID 164870318
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate
CID 148645296
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate (CID 103645667) is tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(-c3ccn[nH]3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate?
The InChIKey is JHORVVNDYJANHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-10-14(11-21)19-13-6-4-12(5-7-13)15-8-9-18-20-15/h4-9,14,19H,10-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate?
tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate is sourced from PubChem (CID 103645667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).