tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate

C17H28F2N4O2 — CID 169120418

IUPACtert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(N)C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C17H28F2N4O2/c1-10(20)11-5-7-12(8-6-11)23-9-13(14(22-23)15(18)19)21-16(24)25-17(2,3)4/h9-12,15H,5-8,20H2,1-4H3,(H,21,24)
InChIKeyXROZJLGJKUFGRM-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169120418) has the molecular formula C17H28F2N4O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169120418
Molecular FormulaC17H28F2N4O2
Molecular Weight358.43 g/mol
Exact Mass358.22
IUPAC Nametert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(N)C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C17H28F2N4O2/c1-10(20)11-5-7-12(8-6-11)23-9-13(14(22-23)15(18)19)21-16(24)25-17(2,3)4/h9-12,15H,5-8,20H2,1-4H3,(H,21,24)
InChIKeyXROZJLGJKUFGRM-UHFFFAOYSA-N
XLogP4.25
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate
CID 126813145
Tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288973
Tert-butyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 135342070
tert-butyl N-[(3S,5R)-3-(4-amino-1-methylpyrazol-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 140667668
tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
CID 146598357
tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 146598626
Tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
CID 146598793
tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
CID 146598797
[1-[4-(7-Aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid
CID 146598869
tert-Butyl 4-(4-amino-3-(difluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 146599054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate (CID 169120418) is tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate is CC(N)C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is XROZJLGJKUFGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4O2/c1-10(20)11-5-7-12(8-6-11)23-9-13(14(22-23)15(18)19)21-16(24)25-17(2,3)4/h9-12,15H,5-8,20H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 358.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169120418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).