tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate

C16H22F3N3O3 — CID 146598626

IUPACtert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(24)20-12-8-22(21-13(12)16(17,18)19)11-6-4-10(9-23)5-7-11/h8-11H,4-7H2,1-3H3,(H,20,24)
InChIKeyLLDQEUHUZMJBBD-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 146598626) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID146598626
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(24)20-12-8-22(21-13(12)16(17,18)19)11-6-4-10(9-23)5-7-11/h8-11H,4-7H2,1-3H3,(H,20,24)
InChIKeyLLDQEUHUZMJBBD-UHFFFAOYSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
CID 146598357
Methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598521
tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
CID 146598797
Ethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598928
Methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 146599001
tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
CID 146599149
Cyclohexanecarboxylic acid, 4-[4-amino-3-(difluoromethyl)-1H-pyrazol-1-yl]-, methyl ester, trans-
CID 146599312
tert-butyl N-[1-[4-(7-aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 146599370
Tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
CID 146599374
tert-butyl N-[1-[4-(hydroxymethyl)cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 146599678
tert-butyl N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 156823462
1-[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
CID 160629086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 146598626) is tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is LLDQEUHUZMJBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(2,3)25-14(24)20-12-8-22(21-13(12)16(17,18)19)11-6-4-10(9-23)5-7-11/h8-11H,4-7H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 361.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 146598626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).