benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate

C17H19F2N3O3 — CID 140898165

IUPACbenzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate
SMILESO=C(Nc1cn(C2CCCCO2)nc1C(F)F)OCc1ccccc1
InChIInChI=1S/C17H19F2N3O3/c18-16(19)15-13(10-22(21-15)14-8-4-5-9-24-14)20-17(23)25-11-12-6-2-1-3-7-12/h1-3,6-7,10,14,16H,4-5,8-9,11H2,(H,20,23)
InChIKeyUUWWTJFBCIKYEC-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.27
Rot. Bonds5

About benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate

benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate (PubChem CID 140898165) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate
PubChem CID140898165
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Namebenzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate
SMILESO=C(Nc1cn(C2CCCCO2)nc1C(F)F)OCc1ccccc1
InChIInChI=1S/C17H19F2N3O3/c18-16(19)15-13(10-22(21-15)14-8-4-5-9-24-14)20-17(23)25-11-12-6-2-1-3-7-12/h1-3,6-7,10,14,16H,4-5,8-9,11H2,(H,20,23)
InChIKeyUUWWTJFBCIKYEC-UHFFFAOYSA-N
XLogP4.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate (CID 140898165) is benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate is O=C(Nc1cn(C2CCCCO2)nc1C(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate?
The InChIKey is UUWWTJFBCIKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c18-16(19)15-13(10-22(21-15)14-8-4-5-9-24-14)20-17(23)25-11-12-6-2-1-3-7-12/h1-3,6-7,10,14,16H,4-5,8-9,11H2,(H,20,23).
What are the key properties of benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate?
benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate has a molecular weight of 351.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 140898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).