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

C16H23F2N3O3 — CID 172632609

IUPACtert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C2CCC(C=O)C(C(F)F)C2)c1
InChIInChI=1S/C16H23F2N3O3/c1-16(2,3)24-15(23)20-11-7-19-21(8-11)12-5-4-10(9-22)13(6-12)14(17)18/h7-10,12-14H,4-6H2,1-3H3,(H,20,23)
InChIKeyDLUYLZQWWUIFLJ-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.65
Rot. Bonds4

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

tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 172632609) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate
PubChem CID172632609
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Nametert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C2CCC(C=O)C(C(F)F)C2)c1
InChIInChI=1S/C16H23F2N3O3/c1-16(2,3)24-15(23)20-11-7-19-21(8-11)12-5-4-10(9-22)13(6-12)14(17)18/h7-10,12-14H,4-6H2,1-3H3,(H,20,23)
InChIKeyDLUYLZQWWUIFLJ-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate (CID 172632609) is tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(C2CCC(C=O)C(C(F)F)C2)c1.
What is the InChIKey of tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate?
The InChIKey is DLUYLZQWWUIFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-16(2,3)24-15(23)20-11-7-19-21(8-11)12-5-4-10(9-22)13(6-12)14(17)18/h7-10,12-14H,4-6H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate?
tert-butyl N-[1-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 343.37 g/mol, XLogP of 3.65, 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-[3-(difluoromethyl)-4-formylcyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 172632609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).