4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol

C8H11ClF3N3O — CID 83920053

IUPAC4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol
SMILESCn1ncc(Cl)c1C(O)(CCN)C(F)(F)F
InChIInChI=1S/C8H11ClF3N3O/c1-15-6(5(9)4-14-15)7(16,2-3-13)8(10,11)12/h4,16H,2-3,13H2,1H3
InChIKeyKOXPMMPLQVNIIZ-UHFFFAOYSA-N
MW257.64 g/mol
LogP1.17
Rot. Bonds3

About 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol

4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol (PubChem CID 83920053) has the molecular formula C8H11ClF3N3O and a molecular weight of 257.64 g/mol. Its IUPAC name is 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol
PubChem CID83920053
Molecular FormulaC8H11ClF3N3O
Molecular Weight257.64 g/mol
Exact Mass257.05
IUPAC Name4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol
SMILESCn1ncc(Cl)c1C(O)(CCN)C(F)(F)F
InChIInChI=1S/C8H11ClF3N3O/c1-15-6(5(9)4-14-15)7(16,2-3-13)8(10,11)12/h4,16H,2-3,13H2,1H3
InChIKeyKOXPMMPLQVNIIZ-UHFFFAOYSA-N
XLogP1.17
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol (CID 83920053) is 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol is Cn1ncc(Cl)c1C(O)(CCN)C(F)(F)F.
What is the InChIKey of 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is KOXPMMPLQVNIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O/c1-15-6(5(9)4-14-15)7(16,2-3-13)8(10,11)12/h4,16H,2-3,13H2,1H3.
What are the key properties of 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol?
4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 257.64 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chloro-1-methylpyrazol-5-yl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 83920053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).