1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid

C13H18FN3O4 — CID 154637378

IUPAC1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C13H18FN3O4/c1-13(2,3)21-12(20)15-5-9(4-14)7-17-8-10(6-16-17)11(18)19/h4,6,8H,5,7H2,1-3H3,(H,15,20)(H,18,19)/b9-4+
InChIKeyYPXBSPDBGRIOTG-RUDMXATFSA-N
MW299.30 g/mol
LogP1.96
Rot. Bonds5

About 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid

1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid (PubChem CID 154637378) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid
PubChem CID154637378
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C13H18FN3O4/c1-13(2,3)21-12(20)15-5-9(4-14)7-17-8-10(6-16-17)11(18)19/h4,6,8H,5,7H2,1-3H3,(H,15,20)(H,18,19)/b9-4+
InChIKeyYPXBSPDBGRIOTG-RUDMXATFSA-N
XLogP1.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid (CID 154637378) is 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)NC/C(=C\F)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid?
The InChIKey is YPXBSPDBGRIOTG-RUDMXATFSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-13(2,3)21-12(20)15-5-9(4-14)7-17-8-10(6-16-17)11(18)19/h4,6,8H,5,7H2,1-3H3,(H,15,20)(H,18,19)/b9-4+.
What are the key properties of 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid?
1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154637378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).