[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate

C13H19FN4O3 — CID 175038341

IUPAC[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESCC(C)(C)NC(=O)c1ccn(CC(=CF)COC(N)=O)n1
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)16-11(19)10-4-5-18(17-10)7-9(6-14)8-21-12(15)20/h4-6H,7-8H2,1-3H3,(H2,15,20)(H,16,19)
InChIKeyJHRRJRWHQUFYMF-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.36
Rot. Bonds5

About [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate

[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate (PubChem CID 175038341) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
PubChem CID175038341
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESCC(C)(C)NC(=O)c1ccn(CC(=CF)COC(N)=O)n1
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)16-11(19)10-4-5-18(17-10)7-9(6-14)8-21-12(15)20/h4-6H,7-8H2,1-3H3,(H2,15,20)(H,16,19)
InChIKeyJHRRJRWHQUFYMF-UHFFFAOYSA-N
XLogP1.36
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide
CID 154637391
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-methylpyrazole-3-carboxamide
CID 163927785
N-tert-butyl-5-[(2E)-2-(fluoromethylidene)butoxy]pyridine-2-carboxamide
CID 159419183
3-N,6-N-ditert-butylpyridazine-3,6-dicarboxamide
CID 139234600
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783853
[2-[[4-(tert-butylcarbamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]azanium
CID 148846324
tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637536
4-(3-carbamoylpyrazol-1-yl)-3-methylbut-2-enoic acid
CID 77042529
N-(4-hydroxy-2-methylbutan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103944808
tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783942
N,1-diethylpyrazole-3-carboxamide
CID 19262384

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The IUPAC name of [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate (CID 175038341) is [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate.
What is the SMILES notation for [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The canonical SMILES for [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate is CC(C)(C)NC(=O)c1ccn(CC(=CF)COC(N)=O)n1.
What is the InChIKey of [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The InChIKey is JHRRJRWHQUFYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-13(2,3)16-11(19)10-4-5-18(17-10)7-9(6-14)8-21-12(15)20/h4-6H,7-8H2,1-3H3,(H2,15,20)(H,16,19).
What are the key properties of [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate has a molecular weight of 298.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate is sourced from PubChem (CID 175038341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).