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

C16H25F2N3O3 — CID 146599149

IUPACtert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(CO)CC2)nc1C(F)F
InChIInChI=1S/C16H25F2N3O3/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/h8,10-11,14,22H,4-7,9H2,1-3H3,(H,19,23)
InChIKeyODNIOQDAVPZTSL-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.89
Rot. Bonds4

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

tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 146599149) has the molecular formula C16H25F2N3O3 and a molecular weight of 345.39 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
PubChem CID146599149
Molecular FormulaC16H25F2N3O3
Molecular Weight345.39 g/mol
Exact Mass345.19
IUPAC Nametert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCC(CO)CC2)nc1C(F)F
InChIInChI=1S/C16H25F2N3O3/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/h8,10-11,14,22H,4-7,9H2,1-3H3,(H,19,23)
InChIKeyODNIOQDAVPZTSL-UHFFFAOYSA-N
XLogP3.89
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
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]carbamate?
The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate (CID 146599149) is tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCC(CO)CC2)nc1C(F)F.
What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
The InChIKey is ODNIOQDAVPZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O3/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/h8,10-11,14,22H,4-7,9H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
tert-butyl N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 345.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 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]carbamate is sourced from PubChem (CID 146599149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).