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

C21H19FN6O2 — CID 137098235

IUPAC3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCc1cc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)ccc1F
InChIInChI=1S/C21H19FN6O2/c1-11-6-15(4-5-16(11)22)24-17-9-18(25-14-2-3-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30/h4-10,14,24,27,29-30H,2-3H2,1H3/b13-7?,25-18+
InChIKeyQJZNJAMNOCJQKU-XBDGWFGXSA-N
MW406.42 g/mol
LogP2.27
Rot. Bonds4

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

3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137098235) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137098235
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCc1cc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)ccc1F
InChIInChI=1S/C21H19FN6O2/c1-11-6-15(4-5-16(11)22)24-17-9-18(25-14-2-3-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30/h4-10,14,24,27,29-30H,2-3H2,1H3/b13-7?,25-18+
InChIKeyQJZNJAMNOCJQKU-XBDGWFGXSA-N
XLogP2.27
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.27
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-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137098235) is 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Cc1cc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)ccc1F.
What is the InChIKey of 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is QJZNJAMNOCJQKU-XBDGWFGXSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-11-6-15(4-5-16(11)22)24-17-9-18(25-14-2-3-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30/h4-10,14,24,27,29-30H,2-3H2,1H3/b13-7?,25-18+.
What are the key properties of 3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-cyclopropylimino-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 406.42 g/mol, XLogP of 2.27, 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-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137098235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).