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

C20H23FN6O2 — CID 137153314

IUPAC3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCC(Nc1nc(=C2CCC(F)C2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1)C1CC1
InChIInChI=1S/C20H23FN6O2/c1-10(11-2-3-11)23-20-25-17(12-4-5-15(21)7-12)27-18(26-20)14(9-22-27)6-13-8-16(28)24-19(13)29/h6,8-11,15,24,28-29H,2-5,7H2,1H3,(H,23,25)
InChIKeyYOTZQSLGFKPIIB-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.58
Rot. Bonds4

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

3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137153314) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137153314
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCC(Nc1nc(=C2CCC(F)C2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1)C1CC1
InChIInChI=1S/C20H23FN6O2/c1-10(11-2-3-11)23-20-25-17(12-4-5-15(21)7-12)27-18(26-20)14(9-22-27)6-13-8-16(28)24-19(13)29/h6,8-11,15,24,28-29H,2-5,7H2,1H3,(H,23,25)
InChIKeyYOTZQSLGFKPIIB-UHFFFAOYSA-N
XLogP1.58
TPSA111.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137153314) is 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is CC(Nc1nc(=C2CCC(F)C2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1)C1CC1.
What is the InChIKey of 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is YOTZQSLGFKPIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-10(11-2-3-11)23-20-25-17(12-4-5-15(21)7-12)27-18(26-20)14(9-22-27)6-13-8-16(28)24-19(13)29/h6,8-11,15,24,28-29H,2-5,7H2,1H3,(H,23,25).
What are the key properties of 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 398.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-cyclopropylethylamino)-4-(3-fluorocyclopentylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137153314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).