3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C20H19FN7O2+ — CID 137050092

IUPAC3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3c(Nc4ccccc4)n/c(=[N+]4\CCC(F)C4)nc23)c(O)[nH]1
InChIInChI=1S/C20H18FN7O2/c21-14-6-7-27(11-14)19-25-17-13(8-12-9-16(29)24-18(12)30)10-22-28(17)20(26-19)23-15-4-2-1-3-5-15/h1-5,8-10,14H,6-7,11H2,(H3,22,23,24,25,26,29,30)/p+1
InChIKeyDLPFPNTYWOQSEB-UHFFFAOYSA-O
MW408.42 g/mol
LogP0.67
Rot. Bonds3

About 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137050092) has the molecular formula C20H19FN7O2+ and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137050092
Molecular FormulaC20H19FN7O2+
Molecular Weight408.42 g/mol
Exact Mass408.16
IUPAC Name3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3c(Nc4ccccc4)n/c(=[N+]4\CCC(F)C4)nc23)c(O)[nH]1
InChIInChI=1S/C20H18FN7O2/c21-14-6-7-27(11-14)19-25-17-13(8-12-9-16(29)24-18(12)30)10-22-28(17)20(26-19)23-15-4-2-1-3-5-15/h1-5,8-10,14H,6-7,11H2,(H3,22,23,24,25,26,29,30)/p+1
InChIKeyDLPFPNTYWOQSEB-UHFFFAOYSA-O
XLogP0.67
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137050092) is 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3c(Nc4ccccc4)n/c(=[N+]4\CCC(F)C4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is DLPFPNTYWOQSEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18FN7O2/c21-14-6-7-27(11-14)19-25-17-13(8-12-9-16(29)24-18(12)30)10-22-28(17)20(26-19)23-15-4-2-1-3-5-15/h1-5,8-10,14H,6-7,11H2,(H3,22,23,24,25,26,29,30)/p+1.
What are the key properties of 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 408.42 g/mol, XLogP of 0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137050092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).