[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid

C13H13FN4O2 — CID 67517974

IUPAC[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C13H13FN4O2/c1-3-4-17(13(19)20)12-8-18(16-9(12)2)11-5-10(14)6-15-7-11/h3,5-8H,1,4H2,2H3,(H,19,20)
InChIKeyCWDGVJQVMHPMBX-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.39
Rot. Bonds4

About [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid

[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid (PubChem CID 67517974) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid
PubChem CID67517974
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C13H13FN4O2/c1-3-4-17(13(19)20)12-8-18(16-9(12)2)11-5-10(14)6-15-7-11/h3,5-8H,1,4H2,2H3,(H,19,20)
InChIKeyCWDGVJQVMHPMBX-UHFFFAOYSA-N
XLogP2.39
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid (CID 67517974) is [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)c1cn(-c2cncc(F)c2)nc1C.
What is the InChIKey of [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid?
The InChIKey is CWDGVJQVMHPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-3-4-17(13(19)20)12-8-18(16-9(12)2)11-5-10(14)6-15-7-11/h3,5-8H,1,4H2,2H3,(H,19,20).
What are the key properties of [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid?
[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid has a molecular weight of 276.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 67517974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).