[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

C13H19FN4O3 — CID 166783853

IUPAC[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCC(C)(C)NC(=O)c1cnn(C/C(=C/F)CNC(=O)O)c1
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)17-11(19)10-6-16-18(8-10)7-9(4-14)5-15-12(20)21/h4,6,8,15H,5,7H2,1-3H3,(H,17,19)(H,20,21)/b9-4+
InChIKeyJYPGPUCVSBICAH-RUDMXATFSA-N
MW298.32 g/mol
LogP1.53
Rot. Bonds5

About [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 166783853) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID166783853
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCC(C)(C)NC(=O)c1cnn(C/C(=C/F)CNC(=O)O)c1
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)17-11(19)10-6-16-18(8-10)7-9(4-14)5-15-12(20)21/h4,6,8,15H,5,7H2,1-3H3,(H,17,19)(H,20,21)/b9-4+
InChIKeyJYPGPUCVSBICAH-RUDMXATFSA-N
XLogP1.53
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 166783853) is [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is CC(C)(C)NC(=O)c1cnn(C/C(=C/F)CNC(=O)O)c1.
What is the InChIKey of [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is JYPGPUCVSBICAH-RUDMXATFSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-13(2,3)17-11(19)10-6-16-18(8-10)7-9(4-14)5-15-12(20)21/h4,6,8,15H,5,7H2,1-3H3,(H,17,19)(H,20,21)/b9-4+.
What are the key properties of [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 298.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 166783853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).