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

C13H18F3N3O2 — CID 90615458

IUPACN-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C13H18F3N3O2/c1-2-3-11(20)17-5-6-19-10-4-7-21-8-9(10)12(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20)
InChIKeyJLPDJWGUEVBRJN-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.89
Rot. Bonds5

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

N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide (PubChem CID 90615458) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide
PubChem CID90615458
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C13H18F3N3O2/c1-2-3-11(20)17-5-6-19-10-4-7-21-8-9(10)12(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20)
InChIKeyJLPDJWGUEVBRJN-UHFFFAOYSA-N
XLogP1.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide (CID 90615458) is N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide is CCCC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide?
The InChIKey is JLPDJWGUEVBRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-3-11(20)17-5-6-19-10-4-7-21-8-9(10)12(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20).
What are the key properties of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide?
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide has a molecular weight of 305.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]butanamide is sourced from PubChem (CID 90615458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).