9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate

C23H20F3N3O2 — CID 170492188

IUPAC9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cn[nH]c1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)21-15(13-28-29-21)7-5-6-12-27-22(30)31-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-5,7-11,13,20H,6,12,14H2,(H,27,30)(H,28,29)
InChIKeyOSUNVURGPKRQLC-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.37
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate (PubChem CID 170492188) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate
PubChem CID170492188
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cn[nH]c1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)21-15(13-28-29-21)7-5-6-12-27-22(30)31-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-5,7-11,13,20H,6,12,14H2,(H,27,30)(H,28,29)
InChIKeyOSUNVURGPKRQLC-UHFFFAOYSA-N
XLogP5.37
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate
CID 169469492
9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
CID 170492982
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(3-methyl-4-pyridinyl)but-3-enyl]carbamate
CID 170491722
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate (CID 170492188) is 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate is O=C(NCCC=Cc1cn[nH]c1C(F)(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate?
The InChIKey is OSUNVURGPKRQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)21-15(13-28-29-21)7-5-6-12-27-22(30)31-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-5,7-11,13,20H,6,12,14H2,(H,27,30)(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate has a molecular weight of 427.43 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170492188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).