2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol

C11H15F6N3O — CID 83930183

IUPAC2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol
SMILESCn1nc(C(F)(F)F)c(CCC(CN)CO)c1C(F)(F)F
InChIInChI=1S/C11H15F6N3O/c1-20-9(11(15,16)17)7(3-2-6(4-18)5-21)8(19-20)10(12,13)14/h6,21H,2-5,18H2,1H3
InChIKeyAZRYQCNBXMKYOK-UHFFFAOYSA-N
MW319.25 g/mol
LogP1.96
Rot. Bonds5

About 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol

2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol (PubChem CID 83930183) has the molecular formula C11H15F6N3O and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol
PubChem CID83930183
Molecular FormulaC11H15F6N3O
Molecular Weight319.25 g/mol
Exact Mass319.11
IUPAC Name2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol
SMILESCn1nc(C(F)(F)F)c(CCC(CN)CO)c1C(F)(F)F
InChIInChI=1S/C11H15F6N3O/c1-20-9(11(15,16)17)7(3-2-6(4-18)5-21)8(19-20)10(12,13)14/h6,21H,2-5,18H2,1H3
InChIKeyAZRYQCNBXMKYOK-UHFFFAOYSA-N
XLogP1.96
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol?
The IUPAC name of 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol (CID 83930183) is 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol is Cn1nc(C(F)(F)F)c(CCC(CN)CO)c1C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol?
The InChIKey is AZRYQCNBXMKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6N3O/c1-20-9(11(15,16)17)7(3-2-6(4-18)5-21)8(19-20)10(12,13)14/h6,21H,2-5,18H2,1H3.
What are the key properties of 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol?
2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol has a molecular weight of 319.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]butan-1-ol is sourced from PubChem (CID 83930183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).