N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine

C15H15F2N3O3 — CID 167902492

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
SMILESFC1(F)Oc2ccc(CCNc3ccn(C4COC4)n3)cc2O1
InChIInChI=1S/C15H15F2N3O3/c16-15(17)22-12-2-1-10(7-13(12)23-15)3-5-18-14-4-6-20(19-14)11-8-21-9-11/h1-2,4,6-7,11H,3,5,8-9H2,(H,18,19)
InChIKeyJMUVCCXINSQNSQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine (PubChem CID 167902492) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
PubChem CID167902492
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
SMILESFC1(F)Oc2ccc(CCNc3ccn(C4COC4)n3)cc2O1
InChIInChI=1S/C15H15F2N3O3/c16-15(17)22-12-2-1-10(7-13(12)23-15)3-5-18-14-4-6-20(19-14)11-8-21-9-11/h1-2,4,6-7,11H,3,5,8-9H2,(H,18,19)
InChIKeyJMUVCCXINSQNSQ-UHFFFAOYSA-N
XLogP2.43
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
CID 131002530
4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one
CID 67962850
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 167932232
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide
CID 139021208
N-[3-(4-chlorophenyl)prop-2-ynyl]-1-(oxetan-3-yl)pyrazol-3-amine
CID 167977867
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-piperidin-4-yloxyacetamide
CID 167988828
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
N-[2-(1,3-benzodioxol-5-yl)ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 16582468
3-iodo-1-(oxetan-3-yl)pyrazole
CID 67342544
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole
CID 156818624

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine (CID 167902492) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine is FC1(F)Oc2ccc(CCNc3ccn(C4COC4)n3)cc2O1.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The InChIKey is JMUVCCXINSQNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c16-15(17)22-12-2-1-10(7-13(12)23-15)3-5-18-14-4-6-20(19-14)11-8-21-9-11/h1-2,4,6-7,11H,3,5,8-9H2,(H,18,19).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine has a molecular weight of 323.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine is sourced from PubChem (CID 167902492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).