tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate

C15H25F2N5O2 — CID 89457351

IUPACtert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate
SMILESCn1ncc(N)c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H25F2N5O2/c1-14(2,3)24-13(23)20-10-5-6-22(9-15(16,17)7-10)12-11(18)8-19-21(12)4/h8,10H,5-7,9,18H2,1-4H3,(H,20,23)
InChIKeyVAZYJCCQBCKGHO-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate

tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate (PubChem CID 89457351) has the molecular formula C15H25F2N5O2 and a molecular weight of 345.39 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate
PubChem CID89457351
Molecular FormulaC15H25F2N5O2
Molecular Weight345.39 g/mol
Exact Mass345.20
IUPAC Nametert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate
SMILESCn1ncc(N)c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H25F2N5O2/c1-14(2,3)24-13(23)20-10-5-6-22(9-15(16,17)7-10)12-11(18)8-19-21(12)4/h8,10H,5-7,9,18H2,1-4H3,(H,20,23)
InChIKeyVAZYJCCQBCKGHO-UHFFFAOYSA-N
XLogP2.13
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.13
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
tert-Butyl (2-(3-(5-amino-1-methyl-1H-pyrazol-4-yl)ureido)ethyl)carbamate
CID 21904481
tert-butyl (4S)-4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate
CID 97813205
tert-butyl (3-{[5-amino-1-(2-fluoroethyl)-1H-pyrazol-4-yl]amino}-3-oxopropyl)carbamate
CID 86593418
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
(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-yl(methyl)carbamate
CID 86679990
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate (CID 89457351) is tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate is Cn1ncc(N)c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate?
The InChIKey is VAZYJCCQBCKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N5O2/c1-14(2,3)24-13(23)20-10-5-6-22(9-15(16,17)7-10)12-11(18)8-19-21(12)4/h8,10H,5-7,9,18H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate?
tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate has a molecular weight of 345.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-yl]carbamate is sourced from PubChem (CID 89457351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).