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

C13H20F3N5O2 — CID 86680102

IUPACN-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCOC1CCN(c2c(N)cnn2C)CCC1NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N5O2/c1-20-11(8(17)7-18-20)21-5-3-9(10(23-2)4-6-21)19-12(22)13(14,15)16/h7,9-10H,3-6,17H2,1-2H3,(H,19,22)
InChIKeyOCSJRLXLZYNGOI-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.66
Rot. Bonds3

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

N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86680102) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86680102
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC NameN-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide
SMILESCOC1CCN(c2c(N)cnn2C)CCC1NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N5O2/c1-20-11(8(17)7-18-20)21-5-3-9(10(23-2)4-6-21)19-12(22)13(14,15)16/h7,9-10H,3-6,17H2,1-2H3,(H,19,22)
InChIKeyOCSJRLXLZYNGOI-UHFFFAOYSA-N
XLogP0.66
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89456573
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425
(R)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679967
1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-ol
CID 86679970
(S)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679975
(R)-N-(1-(4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86679992
tert-Butyl 1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-ylcarbamate
CID 86680025
N-(1-(4-Amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680076
N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)-5-fluoroazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680100

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide (CID 86680102) is N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide is COC1CCN(c2c(N)cnn2C)CCC1NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OCSJRLXLZYNGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-20-11(8(17)7-18-20)21-5-3-9(10(23-2)4-6-21)19-12(22)13(14,15)16/h7,9-10H,3-6,17H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide?
N-[1-(4-amino-1-methylpyrazol-5-yl)-5-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 335.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 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-methoxyazepan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).