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

C17H25F2N3O3 — CID 169120734

IUPACtert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(=O)C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C17H25F2N3O3/c1-10(23)11-5-7-12(8-6-11)22-9-13(14(21-22)15(18)19)20-16(24)25-17(2,3)4/h9,11-12,15H,5-8H2,1-4H3,(H,20,24)
InChIKeyWQQCXTAISQVMPV-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.49
Rot. Bonds4

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

tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169120734) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169120734
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(=O)C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C17H25F2N3O3/c1-10(23)11-5-7-12(8-6-11)22-9-13(14(21-22)15(18)19)20-16(24)25-17(2,3)4/h9,11-12,15H,5-8H2,1-4H3,(H,20,24)
InChIKeyWQQCXTAISQVMPV-UHFFFAOYSA-N
XLogP4.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate (CID 169120734) is tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate is CC(=O)C1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is WQQCXTAISQVMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-10(23)11-5-7-12(8-6-11)22-9-13(14(21-22)15(18)19)20-16(24)25-17(2,3)4/h9,11-12,15H,5-8H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 357.40 g/mol, XLogP of 4.49, 4 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-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169120734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).