4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C34H38F3IN12O5 — CID 158998565

IUPAC4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3cc(F)cn3)=CC1C2.CN1C(=O)N2CC(n3cc(F)cn3)=CC1C2.Fc1cn[nH]c1
InChIInChI=1S/C12H13FN4O2.C10H11FN4O.C9H11IN2O2.C3H3FN2/c1-2-3-19-17-11-4-10(7-15(8-11)12(17)18)16-6-9(13)5-14-16;1-13-8-2-9(6-14(5-8)10(13)16)15-4-7(11)3-12-15;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;4-3-1-5-6-2-3/h2,4-6,11H,1,3,7-8H2;2-4,8H,5-6H2,1H3;2,4,8H,1,3,5-6H2;1-2H,(H,5,6)
InChIKeyJRAZVNIEWKJIBV-UHFFFAOYSA-N
MW878.65 g/mol
LogP3.80
Rot. Bonds8

About 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 158998565) has the molecular formula C34H38F3IN12O5 and a molecular weight of 878.65 g/mol. Its IUPAC name is 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID158998565
Molecular FormulaC34H38F3IN12O5
Molecular Weight878.65 g/mol
Exact Mass878.21
IUPAC Name4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3cc(F)cn3)=CC1C2.CN1C(=O)N2CC(n3cc(F)cn3)=CC1C2.Fc1cn[nH]c1
InChIInChI=1S/C12H13FN4O2.C10H11FN4O.C9H11IN2O2.C3H3FN2/c1-2-3-19-17-11-4-10(7-15(8-11)12(17)18)16-6-9(13)5-14-16;1-13-8-2-9(6-14(5-8)10(13)16)15-4-7(11)3-12-15;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;4-3-1-5-6-2-3/h2,4-6,11H,1,3,7-8H2;2-4,8H,5-6H2,1H3;2,4,8H,1,3,5-6H2;1-2H,(H,5,6)
InChIKeyJRAZVNIEWKJIBV-UHFFFAOYSA-N
XLogP3.80
TPSA153.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500878.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 158998565) is 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3cc(F)cn3)=CC1C2.CN1C(=O)N2CC(n3cc(F)cn3)=CC1C2.Fc1cn[nH]c1.
What is the InChIKey of 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is JRAZVNIEWKJIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2.C10H11FN4O.C9H11IN2O2.C3H3FN2/c1-2-3-19-17-11-4-10(7-15(8-11)12(17)18)16-6-9(13)5-14-16;1-13-8-2-9(6-14(5-8)10(13)16)15-4-7(11)3-12-15;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;4-3-1-5-6-2-3/h2,4-6,11H,1,3,7-8H2;2-4,8H,5-6H2,1H3;2,4,8H,1,3,5-6H2;1-2H,(H,5,6).
What are the key properties of 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 878.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1H-pyrazole;3-(4-fluoropyrazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-(4-fluoropyrazol-1-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 158998565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).