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

C17H27F2N3O3 — CID 146598769

IUPACtert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(C2CCC(CO)CC2)nc1C(F)F
InChIInChI=1S/C17H27F2N3O3/c1-17(2,3)25-16(24)21(4)13-9-22(20-14(13)15(18)19)12-7-5-11(10-23)6-8-12/h9,11-12,15,23H,5-8,10H2,1-4H3
InChIKeyYDPRLEDIFOKTJO-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate

tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate (PubChem CID 146598769) has the molecular formula C17H27F2N3O3 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate
PubChem CID146598769
Molecular FormulaC17H27F2N3O3
Molecular Weight359.42 g/mol
Exact Mass359.20
IUPAC Nametert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(C2CCC(CO)CC2)nc1C(F)F
InChIInChI=1S/C17H27F2N3O3/c1-17(2,3)25-16(24)21(4)13-9-22(20-14(13)15(18)19)12-7-5-11(10-23)6-8-12/h9,11-12,15,23H,5-8,10H2,1-4H3
InChIKeyYDPRLEDIFOKTJO-UHFFFAOYSA-N
XLogP3.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate (CID 146598769) is tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cn(C2CCC(CO)CC2)nc1C(F)F.
What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate?
The InChIKey is YDPRLEDIFOKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O3/c1-17(2,3)25-16(24)21(4)13-9-22(20-14(13)15(18)19)12-7-5-11(10-23)6-8-12/h9,11-12,15,23H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate?
tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate has a molecular weight of 359.42 g/mol, XLogP of 3.92, 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-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 146598769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).