9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate

C22H18F3N3O2 — CID 169469492

IUPAC9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cn[nH]c1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)20-14(12-27-28-20)6-5-11-26-21(29)30-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-10,12,19H,11,13H2,(H,26,29)(H,27,28)
InChIKeyKQTXULZTODOSNX-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.98
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate (PubChem CID 169469492) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate
PubChem CID169469492
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cn[nH]c1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)20-14(12-27-28-20)6-5-11-26-21(29)30-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-10,12,19H,11,13H2,(H,26,29)(H,27,28)
InChIKeyKQTXULZTODOSNX-UHFFFAOYSA-N
XLogP4.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]carbamate
CID 170492188
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-1H-pyrazole-5-carboxylic acid
CID 169469212
9H-fluoren-9-ylmethyl N-[3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470062
9H-fluoren-9-ylmethyl N-[3-(2-sulfanylphenyl)prop-2-enyl]carbamate
CID 169468944
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-pyridinyl)prop-2-enyl]carbamate
CID 169468973
9H-fluoren-9-ylmethyl N-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470525
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469006
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enyl]carbamate
CID 169470633
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469141
9H-fluoren-9-ylmethyl N-[3-(3-methyl-4-pyridinyl)prop-2-enyl]carbamate
CID 169469026
9H-fluoren-9-ylmethyl N-[3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 169469934

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate (CID 169469492) is 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate is O=C(NCC=Cc1cn[nH]c1C(F)(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate?
The InChIKey is KQTXULZTODOSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)20-14(12-27-28-20)6-5-11-26-21(29)30-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-10,12,19H,11,13H2,(H,26,29)(H,27,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate has a molecular weight of 413.40 g/mol, XLogP of 4.98, 5 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-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 169469492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).