tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate

C22H35F2N3O2 — CID 176921501

IUPACtert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate
SMILESCc1cc(CC2CCCN(C(=O)OC(C)(C)C)CC2)nn1C1CCC(F)(F)CC1
InChIInChI=1S/C22H35F2N3O2/c1-16-14-18(25-27(16)19-7-10-22(23,24)11-8-19)15-17-6-5-12-26(13-9-17)20(28)29-21(2,3)4/h14,17,19H,5-13,15H2,1-4H3
InChIKeySGVMJNSANQUWKL-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate

tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate (PubChem CID 176921501) has the molecular formula C22H35F2N3O2 and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate
PubChem CID176921501
Molecular FormulaC22H35F2N3O2
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Nametert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate
SMILESCc1cc(CC2CCCN(C(=O)OC(C)(C)C)CC2)nn1C1CCC(F)(F)CC1
InChIInChI=1S/C22H35F2N3O2/c1-16-14-18(25-27(16)19-7-10-22(23,24)11-8-19)15-17-6-5-12-26(13-9-17)20(28)29-21(2,3)4/h14,17,19H,5-13,15H2,1-4H3
InChIKeySGVMJNSANQUWKL-UHFFFAOYSA-N
XLogP5.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-Diethylpyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23557459
Tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
CID 67185086
Tert-butyl-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
CID 67186709
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-butyl 4-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90292736
tert-butyl (1S,5R)-6-[5-iodo-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292784
tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate
CID 90794819
Tert-butyl 6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118620134
[4-[1-(3,3-Difluorocyclopentyl)-3-ethylpyrazol-5-yl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 123140818
Tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123701836
Tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
CID 123782421
Tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
CID 126489454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate (CID 176921501) is tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate is Cc1cc(CC2CCCN(C(=O)OC(C)(C)C)CC2)nn1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
The InChIKey is SGVMJNSANQUWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N3O2/c1-16-14-18(25-27(16)19-7-10-22(23,24)11-8-19)15-17-6-5-12-26(13-9-17)20(28)29-21(2,3)4/h14,17,19H,5-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate?
tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-3-yl]methyl]azepane-1-carboxylate is sourced from PubChem (CID 176921501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).