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

C16H23F2N3O3 — CID 146598357

IUPACtert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)F
InChIInChI=1S/C16H23F2N3O3/c1-16(2,3)24-15(23)19-12-8-21(20-13(12)14(17)18)11-6-4-10(9-22)5-7-11/h8-11,14H,4-7H2,1-3H3,(H,19,23)
InChIKeyZNJSTQDPBPQCDI-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.10
Rot. Bonds4

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

tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate (PubChem CID 146598357) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
PubChem CID146598357
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Nametert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)F
InChIInChI=1S/C16H23F2N3O3/c1-16(2,3)24-15(23)19-12-8-21(20-13(12)14(17)18)11-6-4-10(9-22)5-7-11/h8-11,14H,4-7H2,1-3H3,(H,19,23)
InChIKeyZNJSTQDPBPQCDI-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.10
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

N-[5-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]cyclohexanecarboxamide
CID 139539306
Methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598521
tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 146598626
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate (CID 146598357) is tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)F.
What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate?
The InChIKey is ZNJSTQDPBPQCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-16(2,3)24-15(23)19-12-8-21(20-13(12)14(17)18)11-6-4-10(9-22)5-7-11/h8-11,14H,4-7H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate?
tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate has a molecular weight of 343.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 146598357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).