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

C21H17F3N6O3 — CID 137117454

IUPAC3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)c(O)[nH]1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)33-15-3-1-2-14(8-15)26-16-9-17(27-13-4-5-13)30-19(28-16)12(10-25-30)6-11-7-18(31)29-20(11)32/h1-3,6-10,13,26,29,31-32H,4-5H2/b12-6?,27-17+
InChIKeyQCWYNFMMHMDRNT-LCUNSPSWSA-N
MW458.40 g/mol
LogP2.72
Rot. Bonds5

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

3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137117454) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137117454
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)c(O)[nH]1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)33-15-3-1-2-14(8-15)26-16-9-17(27-13-4-5-13)30-19(28-16)12(10-25-30)6-11-7-18(31)29-20(11)32/h1-3,6-10,13,26,29,31-32H,4-5H2/b12-6?,27-17+
InChIKeyQCWYNFMMHMDRNT-LCUNSPSWSA-N
XLogP2.72
TPSA120.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137117454) is 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(OC(F)(F)F)c4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is QCWYNFMMHMDRNT-LCUNSPSWSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c22-21(23,24)33-15-3-1-2-14(8-15)26-16-9-17(27-13-4-5-13)30-19(28-16)12(10-25-30)6-11-7-18(31)29-20(11)32/h1-3,6-10,13,26,29,31-32H,4-5H2/b12-6?,27-17+.
What are the key properties of 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 458.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137117454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).