tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

C15H23FN4O3 — CID 154637385

IUPACtert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCN(C)C(=O)c1cnn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23FN4O3/c1-15(2,3)23-14(22)17-7-11(6-16)9-20-10-12(8-18-20)13(21)19(4)5/h6,8,10H,7,9H2,1-5H3,(H,17,22)/b11-6+
InChIKeyXQSANOLFABQZIV-IZZDOVSWSA-N
MW326.37 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 154637385) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID154637385
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCN(C)C(=O)c1cnn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23FN4O3/c1-15(2,3)23-14(22)17-7-11(6-16)9-20-10-12(8-18-20)13(21)19(4)5/h6,8,10H,7,9H2,1-5H3,(H,17,22)/b11-6+
InChIKeyXQSANOLFABQZIV-IZZDOVSWSA-N
XLogP1.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175037383
[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783853
tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
CID 161488929
tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637536
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 163991276
tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
CID 163758813
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 154637385) is tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CN(C)C(=O)c1cnn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is XQSANOLFABQZIV-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-15(2,3)23-14(22)17-7-11(6-16)9-20-10-12(8-18-20)13(21)19(4)5/h6,8,10H,7,9H2,1-5H3,(H,17,22)/b11-6+.
What are the key properties of tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 326.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).