[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate

C14H13FN2O3 — CID 67455041

IUPAC[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate
SMILESCC1CCc2c(OC(=O)O)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C14H13FN2O3/c1-8-2-7-11-13(20-14(18)19)12(16-17(8)11)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyFQJYGUQXIDQVCU-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.25
Rot. Bonds2

About [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate

[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate (PubChem CID 67455041) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate
PubChem CID67455041
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate
SMILESCC1CCc2c(OC(=O)O)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C14H13FN2O3/c1-8-2-7-11-13(20-14(18)19)12(16-17(8)11)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyFQJYGUQXIDQVCU-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate (CID 67455041) is [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate is CC1CCc2c(OC(=O)O)c(-c3ccc(F)cc3)nn21.
What is the InChIKey of [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate?
The InChIKey is FQJYGUQXIDQVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-8-2-7-11-13(20-14(18)19)12(16-17(8)11)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,18,19).
What are the key properties of [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate?
[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate has a molecular weight of 276.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 67455041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).