N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide

C12H18F3N5O2 — CID 86680117

IUPACN-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CCC(O)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2/c1-19-10(7(16)6-17-19)20-4-2-8(9(21)3-5-20)18-11(22)12(13,14)15/h6,8-9,21H,2-5,16H2,1H3,(H,18,22)
InChIKeyHVZRASIAGQAGPM-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.01
Rot. Bonds2

About N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide

N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86680117) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86680117
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCn1ncc(N)c1N1CCC(O)C(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2/c1-19-10(7(16)6-17-19)20-4-2-8(9(21)3-5-20)18-11(22)12(13,14)15/h6,8-9,21H,2-5,16H2,1H3,(H,18,22)
InChIKeyHVZRASIAGQAGPM-UHFFFAOYSA-N
XLogP0.01
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide (CID 86680117) is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide is Cn1ncc(N)c1N1CCC(O)C(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HVZRASIAGQAGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-19-10(7(16)6-17-19)20-4-2-8(9(21)3-5-20)18-11(22)12(13,14)15/h6,8-9,21H,2-5,16H2,1H3,(H,18,22).
What are the key properties of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 321.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-hydroxyazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86680117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).