3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine

C20H28FN3O — CID 46990994

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1cc(C)n(CCCN(Cc2ccc(F)cc2)CC2CCCO2)n1
InChIInChI=1S/C20H28FN3O/c1-16-13-17(2)24(22-16)11-4-10-23(15-20-5-3-12-25-20)14-18-6-8-19(21)9-7-18/h6-9,13,20H,3-5,10-12,14-15H2,1-2H3
InChIKeyXVHXETKPMZLUPE-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.71
Rot. Bonds8

About 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine

3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 46990994) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID46990994
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1cc(C)n(CCCN(Cc2ccc(F)cc2)CC2CCCO2)n1
InChIInChI=1S/C20H28FN3O/c1-16-13-17(2)24(22-16)11-4-10-23(15-20-5-3-12-25-20)14-18-6-8-19(21)9-7-18/h6-9,13,20H,3-5,10-12,14-15H2,1-2H3
InChIKeyXVHXETKPMZLUPE-UHFFFAOYSA-N
XLogP3.71
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine (CID 46990994) is 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine is Cc1cc(C)n(CCCN(Cc2ccc(F)cc2)CC2CCCO2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is XVHXETKPMZLUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-16-13-17(2)24(22-16)11-4-10-23(15-20-5-3-12-25-20)14-18-6-8-19(21)9-7-18/h6-9,13,20H,3-5,10-12,14-15H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 345.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 46990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).