[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid

C11H17F2N5O2 — CID 89456845

IUPAC[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid
SMILESCn1ncc(N)c1N1CCC(NC(=O)O)CC(F)(F)C1
InChIInChI=1S/C11H17F2N5O2/c1-17-9(8(14)5-15-17)18-3-2-7(16-10(19)20)4-11(12,13)6-18/h5,7,16H,2-4,6,14H2,1H3,(H,19,20)
InChIKeyINYHTBNRUQKRQT-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.87
Rot. Bonds2

About [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid

[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid (PubChem CID 89456845) has the molecular formula C11H17F2N5O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid
PubChem CID89456845
Molecular FormulaC11H17F2N5O2
Molecular Weight289.29 g/mol
Exact Mass289.14
IUPAC Name[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid
SMILESCn1ncc(N)c1N1CCC(NC(=O)O)CC(F)(F)C1
InChIInChI=1S/C11H17F2N5O2/c1-17-9(8(14)5-15-17)18-3-2-7(16-10(19)20)4-11(12,13)6-18/h5,7,16H,2-4,6,14H2,1H3,(H,19,20)
InChIKeyINYHTBNRUQKRQT-UHFFFAOYSA-N
XLogP0.87
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)-N-(1-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658415
(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
(S)-N-(1-(4-amino-1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86679975
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991
(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
tert-butyl 6-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680065

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid?
The IUPAC name of [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid (CID 89456845) is [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid.
What is the SMILES notation for [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid?
The canonical SMILES for [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid is Cn1ncc(N)c1N1CCC(NC(=O)O)CC(F)(F)C1.
What is the InChIKey of [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid?
The InChIKey is INYHTBNRUQKRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N5O2/c1-17-9(8(14)5-15-17)18-3-2-7(16-10(19)20)4-11(12,13)6-18/h5,7,16H,2-4,6,14H2,1H3,(H,19,20).
What are the key properties of [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid?
[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid has a molecular weight of 289.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamic acid is sourced from PubChem (CID 89456845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).