[1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate

C13H21N3O2 — CID 134287774

IUPAC[1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCc1[nH]ncc1CN1CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H21N3O2/c1-9-10(5-14-15-9)6-16-7-11(8-16)18-12(17)13(2,3)4/h5,11H,6-8H2,1-4H3,(H,14,15)
InChIKeyQKEIMKNFBBFDGW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.49
Rot. Bonds3

About [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate

[1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 134287774) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate
PubChem CID134287774
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name[1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCc1[nH]ncc1CN1CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H21N3O2/c1-9-10(5-14-15-9)6-16-7-11(8-16)18-12(17)13(2,3)4/h5,11H,6-8H2,1-4H3,(H,14,15)
InChIKeyQKEIMKNFBBFDGW-UHFFFAOYSA-N
XLogP1.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
CID 123720842
4,5-dimethyl-1H-pyrazole;ethyl acetate
CID 175558377
methyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetate
CID 43663439
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
CID 43663732
methyl (2S)-3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 43663745
(2-Ethoxyethyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
CID 43663769
methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
CID 43723769
methyl 2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
CID 43726146
methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 60780023
methyl 2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
CID 60780722
Ethyl N-[(3-methyl-1H-pyrazol-4-yl)methyl]glycinate
CID 60811885
1-(1,4-dioxan-2-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 61023286

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate (CID 134287774) is [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate is Cc1[nH]ncc1CN1CC(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is QKEIMKNFBBFDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-10(5-14-15-9)6-16-7-11(8-16)18-12(17)13(2,3)4/h5,11H,6-8H2,1-4H3,(H,14,15).
What are the key properties of [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate?
[1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 251.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134287774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).