3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C20H16ClFN6O2 — CID 137082127

IUPAC3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(F)c(Cl)c4)nc23)c(O)[nH]1
InChIInChI=1S/C20H16ClFN6O2/c21-14-7-13(3-4-15(14)22)24-16-8-17(25-12-1-2-12)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h3-9,12,24,27,29-30H,1-2H2/b11-5?,25-17+
InChIKeyOTOJGVNHRBSXGB-WVBYRZBLSA-N
MW426.84 g/mol
LogP2.62
Rot. Bonds4

About 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137082127) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137082127
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(F)c(Cl)c4)nc23)c(O)[nH]1
InChIInChI=1S/C20H16ClFN6O2/c21-14-7-13(3-4-15(14)22)24-16-8-17(25-12-1-2-12)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h3-9,12,24,27,29-30H,1-2H2/b11-5?,25-17+
InChIKeyOTOJGVNHRBSXGB-WVBYRZBLSA-N
XLogP2.62
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137082127) is 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(F)c(Cl)c4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is OTOJGVNHRBSXGB-WVBYRZBLSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c21-14-7-13(3-4-15(14)22)24-16-8-17(25-12-1-2-12)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h3-9,12,24,27,29-30H,1-2H2/b11-5?,25-17+.
What are the key properties of 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 426.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137082127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).