3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate

C19H19FN2O3S — CID 18537513

IUPAC3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1[nH]cc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C19H19FN2O3S/c1-26(23,24)25-12-2-3-18-19(15-8-10-21-11-9-15)17(13-22-18)14-4-6-16(20)7-5-14/h4-11,13,22H,2-3,12H2,1H3
InChIKeyWNZVSIVNGFBFQM-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.79
Rot. Bonds7

About 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate

3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate (PubChem CID 18537513) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate
PubChem CID18537513
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1[nH]cc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C19H19FN2O3S/c1-26(23,24)25-12-2-3-18-19(15-8-10-21-11-9-15)17(13-22-18)14-4-6-16(20)7-5-14/h4-11,13,22H,2-3,12H2,1H3
InChIKeyWNZVSIVNGFBFQM-UHFFFAOYSA-N
XLogP3.79
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate?
The IUPAC name of 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate (CID 18537513) is 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate?
The canonical SMILES for 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate is CS(=O)(=O)OCCCc1[nH]cc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate?
The InChIKey is WNZVSIVNGFBFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-26(23,24)25-12-2-3-18-19(15-8-10-21-11-9-15)17(13-22-18)14-4-6-16(20)7-5-14/h4-11,13,22H,2-3,12H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate?
3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate has a molecular weight of 374.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrol-2-yl]propyl methanesulfonate is sourced from PubChem (CID 18537513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).