1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine

C18H25F2N3O — CID 56601150

IUPAC1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)C)n1
InChIInChI=1S/C18H25F2N3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
InChIKeyCESJQKNECLKVHF-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.90
Rot. Bonds7

About 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601150) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601150
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)C)n1
InChIInChI=1S/C18H25F2N3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3
InChIKeyCESJQKNECLKVHF-UHFFFAOYSA-N
XLogP3.90
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine (CID 56601150) is 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)C)n1.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is CESJQKNECLKVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-18(2,3)7-8-23-17(10-15(22-23)11-21-4)24-12-13-9-14(19)5-6-16(13)20/h5-6,9-10,21H,7-8,11-12H2,1-4H3.
What are the key properties of 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 337.41 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-difluorophenyl)methoxy]-1-(3,3-dimethylbutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).