ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate

C12H16F3N3O3 — CID 90615460

IUPACethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate
SMILESCCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C12H16F3N3O3/c1-2-21-11(19)16-4-5-18-9-3-6-20-7-8(9)10(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
InChIKeyUQEXOKCFWZMCPX-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.72
Rot. Bonds4

About ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate

ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate (PubChem CID 90615460) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate
PubChem CID90615460
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Nameethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate
SMILESCCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C12H16F3N3O3/c1-2-21-11(19)16-4-5-18-9-3-6-20-7-8(9)10(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
InChIKeyUQEXOKCFWZMCPX-UHFFFAOYSA-N
XLogP1.72
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate (CID 90615460) is ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate is CCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2.
What is the InChIKey of ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate?
The InChIKey is UQEXOKCFWZMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-2-21-11(19)16-4-5-18-9-3-6-20-7-8(9)10(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19).
What are the key properties of ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate?
ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 307.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 90615460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).