tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate

C15H23N5O2 — CID 123774633

IUPACtert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCN(C)c1cnn(C2(CC#N)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C15H23N5O2/c1-14(2,3)22-13(21)19-10-15(11-19,6-7-16)20-9-12(8-17-20)18(4)5/h8-9H,6,10-11H2,1-5H3
InChIKeyVTFNHLHHUQHAQU-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 123774633) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID123774633
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCN(C)c1cnn(C2(CC#N)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C15H23N5O2/c1-14(2,3)22-13(21)19-10-15(11-19,6-7-16)20-9-12(8-17-20)18(4)5/h8-9H,6,10-11H2,1-5H3
InChIKeyVTFNHLHHUQHAQU-UHFFFAOYSA-N
XLogP1.81
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
CID 163210492
tert-butyl 3-[4-[2-(2-amino-1-cyano-2-oxoethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
CID 134303230
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 86729207
tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
CID 146423956
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate
CID 146011720
tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473490
tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 86685331
2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate (CID 123774633) is tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate is CN(C)c1cnn(C2(CC#N)CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is VTFNHLHHUQHAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-14(2,3)22-13(21)19-10-15(11-19,6-7-16)20-9-12(8-17-20)18(4)5/h8-9H,6,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 123774633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).