(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

C24H24FN5O — CID 42244815

IUPAC(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCOc1ccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C24H24FN5O/c1-17(23-11-12-26-16-27-23)29(2)14-19-15-30(21-7-9-22(31-3)10-8-21)28-24(19)18-5-4-6-20(25)13-18/h4-13,15-17H,14H2,1-3H3/t17-/m0/s1
InChIKeyFWCRHJYCKFZIAA-KRWDZBQOSA-N
MW417.49 g/mol
LogP4.67
Rot. Bonds7

About (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (PubChem CID 42244815) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
PubChem CID42244815
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCOc1ccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C24H24FN5O/c1-17(23-11-12-26-16-27-23)29(2)14-19-15-30(21-7-9-22(31-3)10-8-21)28-24(19)18-5-4-6-20(25)13-18/h4-13,15-17H,14H2,1-3H3/t17-/m0/s1
InChIKeyFWCRHJYCKFZIAA-KRWDZBQOSA-N
XLogP4.67
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42462698
N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-pyrazin-2-ylpropan-2-amine
CID 45174955
(3R)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 51634375
(1S)-N-methyl-N-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 42194996
(3S)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 95876935
methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate
CID 42512571
N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylmethanamine
CID 25383519
2-[ethyl-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]ethanol
CID 26392310
2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol
CID 25378437
(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 99930753
N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-5-yl)methanamine
CID 28730007
(1S)-N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 29210748

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The IUPAC name of (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (CID 42244815) is (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The canonical SMILES for (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is COc1ccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The InChIKey is FWCRHJYCKFZIAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-17(23-11-12-26-16-27-23)29(2)14-19-15-30(21-7-9-22(31-3)10-8-21)28-24(19)18-5-4-6-20(25)13-18/h4-13,15-17H,14H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine has a molecular weight of 417.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 42244815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).