1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine

C20H27ClFN3O — CID 135230559

IUPAC1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2ccc(F)cc2Cl)n(C(C)C2CCCCC2)n1
InChIInChI=1S/C20H27ClFN3O/c1-14(15-6-4-3-5-7-15)25-20(11-18(24-25)12-23-2)26-13-16-8-9-17(22)10-19(16)21/h8-11,14-15,23H,3-7,12-13H2,1-2H3
InChIKeyRUSAHTDLQCANTM-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.12
Rot. Bonds7

About 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 135230559) has the molecular formula C20H27ClFN3O and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID135230559
Molecular FormulaC20H27ClFN3O
Molecular Weight379.91 g/mol
Exact Mass379.18
IUPAC Name1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2ccc(F)cc2Cl)n(C(C)C2CCCCC2)n1
InChIInChI=1S/C20H27ClFN3O/c1-14(15-6-4-3-5-7-15)25-20(11-18(24-25)12-23-2)26-13-16-8-9-17(22)10-19(16)21/h8-11,14-15,23H,3-7,12-13H2,1-2H3
InChIKeyRUSAHTDLQCANTM-UHFFFAOYSA-N
XLogP5.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine (CID 135230559) is 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2ccc(F)cc2Cl)n(C(C)C2CCCCC2)n1.
What is the InChIKey of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is RUSAHTDLQCANTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O/c1-14(15-6-4-3-5-7-15)25-20(11-18(24-25)12-23-2)26-13-16-8-9-17(22)10-19(16)21/h8-11,14-15,23H,3-7,12-13H2,1-2H3.
What are the key properties of 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 379.91 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-4-fluorophenyl)methoxy]-1-(1-cyclohexylethyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 135230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).