1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine

C23H33FN4O — CID 9453827

IUPAC1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C23H33FN4O/c1-18-22(19(2)28(26-18)21-8-6-20(24)7-9-21)16-25-17-23(10-4-3-5-11-23)27-12-14-29-15-13-27/h6-9,25H,3-5,10-17H2,1-2H3
InChIKeyFFSJESMFDDSWTB-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.75
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine

1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine (PubChem CID 9453827) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine
PubChem CID9453827
Molecular FormulaC23H33FN4O
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Name1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C23H33FN4O/c1-18-22(19(2)28(26-18)21-8-6-20(24)7-9-21)16-25-17-23(10-4-3-5-11-23)27-12-14-29-15-13-27/h6-9,25H,3-5,10-17H2,1-2H3
InChIKeyFFSJESMFDDSWTB-UHFFFAOYSA-N
XLogP3.75
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine?
The IUPAC name of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine (CID 9453827) is 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine is Cc1nn(-c2ccc(F)cc2)c(C)c1CNCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine?
The InChIKey is FFSJESMFDDSWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-18-22(19(2)28(26-18)21-8-6-20(24)7-9-21)16-25-17-23(10-4-3-5-11-23)27-12-14-29-15-13-27/h6-9,25H,3-5,10-17H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine?
1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine has a molecular weight of 400.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine is sourced from PubChem (CID 9453827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).