3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C20H17FN6O2 — CID 137059130

IUPAC3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(F)c4)nc23)c(O)[nH]1
InChIInChI=1S/C20H17FN6O2/c21-13-2-1-3-15(8-13)23-16-9-17(24-14-4-5-14)27-19(25-16)12(10-22-27)6-11-7-18(28)26-20(11)29/h1-3,6-10,14,23,26,28-29H,4-5H2/b12-6?,24-17+
InChIKeyPNQVXRGTZZOXTC-JWAPIUAPSA-N
MW392.39 g/mol
LogP1.96
Rot. Bonds4

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

3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137059130) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137059130
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(F)c4)nc23)c(O)[nH]1
InChIInChI=1S/C20H17FN6O2/c21-13-2-1-3-15(8-13)23-16-9-17(24-14-4-5-14)27-19(25-16)12(10-22-27)6-11-7-18(28)26-20(11)29/h1-3,6-10,14,23,26,28-29H,4-5H2/b12-6?,24-17+
InChIKeyPNQVXRGTZZOXTC-JWAPIUAPSA-N
XLogP1.96
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137059130) is 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(F)c4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is PNQVXRGTZZOXTC-JWAPIUAPSA-N. The full InChI is InChI=1S/C20H17FN6O2/c21-13-2-1-3-15(8-13)23-16-9-17(24-14-4-5-14)27-19(25-16)12(10-22-27)6-11-7-18(28)26-20(11)29/h1-3,6-10,14,23,26,28-29H,4-5H2/b12-6?,24-17+.
What are the key properties of 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 392.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137059130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).