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

C20H23N7O2 — CID 137101539

IUPAC3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)nc(NC(C4CC4)C4CC4)nc23)c(O)[nH]1
InChIInChI=1S/C20H23N7O2/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)11-3-4-11/h7-11,14,16,23,28-29H,1-6H2,(H,22,24,26)
InChIKeyCKUAWVSCETVICA-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.07
Rot. Bonds6

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

3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137101539) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137101539
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)nc(NC(C4CC4)C4CC4)nc23)c(O)[nH]1
InChIInChI=1S/C20H23N7O2/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)11-3-4-11/h7-11,14,16,23,28-29H,1-6H2,(H,22,24,26)
InChIKeyCKUAWVSCETVICA-UHFFFAOYSA-N
XLogP1.07
TPSA123.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.07
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-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137101539) is 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)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-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)nc(NC(C4CC4)C4CC4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is CKUAWVSCETVICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c28-15-8-12(18(29)23-15)7-13-9-21-27-17(13)25-19(26-20(27)22-14-5-6-14)24-16(10-1-2-10)11-3-4-11/h7-11,14,16,23,28-29H,1-6H2,(H,22,24,26).
What are the key properties of 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 393.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137101539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).