1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine

C19H25ClFN3O2 — CID 138482840

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC2CCCCO2)n1
InChIInChI=1S/C19H25ClFN3O2/c1-22-12-16-11-19(26-13-14-10-15(20)5-6-18(14)21)24(23-16)8-7-17-4-2-3-9-25-17/h5-6,10-11,17,22H,2-4,7-9,12-13H2,1H3
InChIKeyDKCQSSBVLXQNBB-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.93
Rot. Bonds8

About 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 138482840) has the molecular formula C19H25ClFN3O2 and a molecular weight of 381.88 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine
PubChem CID138482840
Molecular FormulaC19H25ClFN3O2
Molecular Weight381.88 g/mol
Exact Mass381.16
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC2CCCCO2)n1
InChIInChI=1S/C19H25ClFN3O2/c1-22-12-16-11-19(26-13-14-10-15(20)5-6-18(14)21)24(23-16)8-7-17-4-2-3-9-25-17/h5-6,10-11,17,22H,2-4,7-9,12-13H2,1H3
InChIKeyDKCQSSBVLXQNBB-UHFFFAOYSA-N
XLogP3.93
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine (CID 138482840) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC2CCCCO2)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is DKCQSSBVLXQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O2/c1-22-12-16-11-19(26-13-14-10-15(20)5-6-18(14)21)24(23-16)8-7-17-4-2-3-9-25-17/h5-6,10-11,17,22H,2-4,7-9,12-13H2,1H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 381.88 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-[2-(oxan-2-yl)ethyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 138482840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).