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

C20H18FN7O2 — CID 137022494

IUPAC3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCc1ccc(F)c(Nc2n/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1
InChIInChI=1S/C20H18FN7O2/c1-10-2-5-14(21)15(6-10)24-19-26-17-12(7-11-8-16(29)25-18(11)30)9-22-28(17)20(27-19)23-13-3-4-13/h2,5-9,13,25,29-30H,3-4H2,1H3,(H,23,24,27)
InChIKeyMJNXCDXHVQMDAX-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.67
Rot. Bonds4

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

3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137022494) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137022494
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCc1ccc(F)c(Nc2n/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1
InChIInChI=1S/C20H18FN7O2/c1-10-2-5-14(21)15(6-10)24-19-26-17-12(7-11-8-16(29)25-18(11)30)9-22-28(17)20(27-19)23-13-3-4-13/h2,5-9,13,25,29-30H,3-4H2,1H3,(H,23,24,27)
InChIKeyMJNXCDXHVQMDAX-UHFFFAOYSA-N
XLogP1.67
TPSA123.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137022494) is 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Cc1ccc(F)c(Nc2n/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1.
What is the InChIKey of 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is MJNXCDXHVQMDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-10-2-5-14(21)15(6-10)24-19-26-17-12(7-11-8-16(29)25-18(11)30)9-22-28(17)20(27-19)23-13-3-4-13/h2,5-9,13,25,29-30H,3-4H2,1H3,(H,23,24,27).
What are the key properties of 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 407.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137022494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).