3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C19H16ClN7O2 — CID 137091831

IUPAC3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)nc(Nc4cccc(Cl)c4)nc23)c(O)[nH]1
InChIInChI=1S/C19H16ClN7O2/c20-12-2-1-3-14(8-12)22-18-25-16-11(6-10-7-15(28)24-17(10)29)9-21-27(16)19(26-18)23-13-4-5-13/h1-3,6-9,13,24,28-29H,4-5H2,(H,22,23,26)
InChIKeyMNGPRODMNDGGPY-UHFFFAOYSA-N
MW409.84 g/mol
LogP1.87
Rot. Bonds4

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

3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137091831) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137091831
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)nc(Nc4cccc(Cl)c4)nc23)c(O)[nH]1
InChIInChI=1S/C19H16ClN7O2/c20-12-2-1-3-14(8-12)22-18-25-16-11(6-10-7-15(28)24-17(10)29)9-21-27(16)19(26-18)23-13-4-5-13/h1-3,6-9,13,24,28-29H,4-5H2,(H,22,23,26)
InChIKeyMNGPRODMNDGGPY-UHFFFAOYSA-N
XLogP1.87
TPSA123.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137083715
3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137101539
4-[[4-cyclopropylimino-2-(3-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173493147
3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137131801
3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137117454
4-[[4-cyclopropylimino-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 163765153
4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173493173
3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137071396
3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137153799
4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303106
3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
CID 137091630
4-[(E)-[4-cyclopropylimino-2-[(2,3-dichlorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136506946

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137091831) is 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)nc(Nc4cccc(Cl)c4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is MNGPRODMNDGGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2/c20-12-2-1-3-14(8-12)22-18-25-16-11(6-10-7-15(28)24-17(10)29)9-21-27(16)19(26-18)23-13-4-5-13/h1-3,6-9,13,24,28-29H,4-5H2,(H,22,23,26).
What are the key properties of 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 409.84 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137091831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).