3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C23H20N8O2 — CID 137153799

IUPAC3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)c(O)[nH]1
InChIInChI=1S/C23H20N8O2/c32-21-11-14(23(33)29-21)10-15-13-25-31-20(27-17-2-3-17)12-19(28-22(15)31)26-16-4-6-18(7-5-16)30-9-1-8-24-30/h1,4-13,17,26,29,32-33H,2-3H2/b15-10?,27-20+
InChIKeyXASHGZLXXKQTMJ-MIVBHDJLSA-N
MW440.47 g/mol
LogP2.01
Rot. Bonds5

About 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137153799) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137153799
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)c(O)[nH]1
InChIInChI=1S/C23H20N8O2/c32-21-11-14(23(33)29-21)10-15-13-25-31-20(27-17-2-3-17)12-19(28-22(15)31)26-16-4-6-18(7-5-16)30-9-1-8-24-30/h1,4-13,17,26,29,32-33H,2-3H2/b15-10?,27-20+
InChIKeyXASHGZLXXKQTMJ-MIVBHDJLSA-N
XLogP2.01
TPSA128.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137153799) is 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is XASHGZLXXKQTMJ-MIVBHDJLSA-N. The full InChI is InChI=1S/C23H20N8O2/c32-21-11-14(23(33)29-21)10-15-13-25-31-20(27-17-2-3-17)12-19(28-22(15)31)26-16-4-6-18(7-5-16)30-9-1-8-24-30/h1,4-13,17,26,29,32-33H,2-3H2/b15-10?,27-20+.
What are the key properties of 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 440.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137153799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).