5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol

C18H26ClN3O — CID 111467891

IUPAC5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1cn(C)nc1-c1ccccc1Cl
InChIInChI=1S/C18H26ClN3O/c1-13(23)9-18(2,3)12-20-10-14-11-22(4)21-17(14)15-7-5-6-8-16(15)19/h5-8,11,13,20,23H,9-10,12H2,1-4H3
InChIKeyALPKEIWYTZFFGI-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.63
Rot. Bonds7

About 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol

5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol (PubChem CID 111467891) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
PubChem CID111467891
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1cn(C)nc1-c1ccccc1Cl
InChIInChI=1S/C18H26ClN3O/c1-13(23)9-18(2,3)12-20-10-14-11-22(4)21-17(14)15-7-5-6-8-16(15)19/h5-8,11,13,20,23H,9-10,12H2,1-4H3
InChIKeyALPKEIWYTZFFGI-UHFFFAOYSA-N
XLogP3.63
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol (CID 111467891) is 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol is CC(O)CC(C)(C)CNCc1cn(C)nc1-c1ccccc1Cl.
What is the InChIKey of 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol?
The InChIKey is ALPKEIWYTZFFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-13(23)9-18(2,3)12-20-10-14-11-22(4)21-17(14)15-7-5-6-8-16(15)19/h5-8,11,13,20,23H,9-10,12H2,1-4H3.
What are the key properties of 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol?
5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol has a molecular weight of 335.88 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 111467891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).