tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate

C22H38F2N4O2 — CID 146599370

IUPACtert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(CCCCCCCN)CC2)nc1C(F)F
InChIInChI=1S/C22H38F2N4O2/c1-22(2,3)30-21(29)26-18-15-28(27-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-4-6-8-14-25/h15-17,20H,4-14,25H2,1-3H3,(H,26,29)
InChIKeyYOFOPZUJZZCOGE-UHFFFAOYSA-N
MW428.57 g/mol
LogP6.20
Rot. Bonds10

About tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 146599370) has the molecular formula C22H38F2N4O2 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
PubChem CID146599370
Molecular FormulaC22H38F2N4O2
Molecular Weight428.57 g/mol
Exact Mass428.30
IUPAC Nametert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(CCCCCCCN)CC2)nc1C(F)F
InChIInChI=1S/C22H38F2N4O2/c1-22(2,3)30-21(29)26-18-15-28(27-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-4-6-8-14-25/h15-17,20H,4-14,25H2,1-3H3,(H,26,29)
InChIKeyYOFOPZUJZZCOGE-UHFFFAOYSA-N
XLogP6.20
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 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
tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
CID 146599149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate (CID 146599370) is tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCC(CCCCCCCN)CC2)nc1C(F)F.
What is the InChIKey of tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is YOFOPZUJZZCOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N4O2/c1-22(2,3)30-21(29)26-18-15-28(27-19(18)20(23)24)17-12-10-16(11-13-17)9-7-5-4-6-8-14-25/h15-17,20H,4-14,25H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 428.57 g/mol, XLogP of 6.20, 10 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-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 146599370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).