1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol

C20H21ClFN3O — CID 45212002

IUPAC1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol
SMILESCCC(O)CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIInChI=1S/C20H21ClFN3O/c1-2-17(26)12-23-11-14-13-25(16-9-7-15(22)8-10-16)24-20(14)18-5-3-4-6-19(18)21/h3-10,13,17,23,26H,2,11-12H2,1H3
InChIKeyVYDGIBQQEYOQMM-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.19
Rot. Bonds7

About 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol

1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol (PubChem CID 45212002) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol
PubChem CID45212002
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol
SMILESCCC(O)CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIInChI=1S/C20H21ClFN3O/c1-2-17(26)12-23-11-14-13-25(16-9-7-15(22)8-10-16)24-20(14)18-5-3-4-6-19(18)21/h3-10,13,17,23,26H,2,11-12H2,1H3
InChIKeyVYDGIBQQEYOQMM-UHFFFAOYSA-N
XLogP4.19
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
The IUPAC name of 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol (CID 45212002) is 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol is CCC(O)CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
The InChIKey is VYDGIBQQEYOQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-2-17(26)12-23-11-14-13-25(16-9-7-15(22)8-10-16)24-20(14)18-5-3-4-6-19(18)21/h3-10,13,17,23,26H,2,11-12H2,1H3.
What are the key properties of 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol?
1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol has a molecular weight of 373.86 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methylamino]butan-2-ol is sourced from PubChem (CID 45212002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).