1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol

C25H32FN3O3 — CID 42843240

IUPAC1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
SMILESCOCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(O)C(C)C
InChIInChI=1S/C25H32FN3O3/c1-18(2)23(30)17-29(14-15-31-4)16-22-24(19-8-6-5-7-9-19)27-28(3)25(22)32-21-12-10-20(26)11-13-21/h5-13,18,23,30H,14-17H2,1-4H3
InChIKeyCESQRTUHJKVWLN-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.48
Rot. Bonds11

About 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol (PubChem CID 42843240) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
PubChem CID42843240
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
SMILESCOCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(O)C(C)C
InChIInChI=1S/C25H32FN3O3/c1-18(2)23(30)17-29(14-15-31-4)16-22-24(19-8-6-5-7-9-19)27-28(3)25(22)32-21-12-10-20(26)11-13-21/h5-13,18,23,30H,14-17H2,1-4H3
InChIKeyCESQRTUHJKVWLN-UHFFFAOYSA-N
XLogP4.48
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol?
The IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol (CID 42843240) is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol is COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(O)C(C)C.
What is the InChIKey of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol?
The InChIKey is CESQRTUHJKVWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-18(2)23(30)17-29(14-15-31-4)16-22-24(19-8-6-5-7-9-19)27-28(3)25(22)32-21-12-10-20(26)11-13-21/h5-13,18,23,30H,14-17H2,1-4H3.
What are the key properties of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol?
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol has a molecular weight of 441.55 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 42843240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).