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

C22H19F3N6O2 — CID 137022295

IUPAC3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/CC4CC4)cc(Nc4cccc(C(F)(F)F)c4)nc23)c(O)[nH]1
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)15-2-1-3-16(8-15)28-17-9-18(26-10-12-4-5-12)31-20(29-17)14(11-27-31)6-13-7-19(32)30-21(13)33/h1-3,6-9,11-12,28,30,32-33H,4-5,10H2/b14-6?,26-18+
InChIKeyHJBVQVQVFBUOTI-HGUMZNIWSA-N
MW456.43 g/mol
LogP3.09
Rot. Bonds5

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

3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137022295) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137022295
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/CC4CC4)cc(Nc4cccc(C(F)(F)F)c4)nc23)c(O)[nH]1
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)15-2-1-3-16(8-15)28-17-9-18(26-10-12-4-5-12)31-20(29-17)14(11-27-31)6-13-7-19(32)30-21(13)33/h1-3,6-9,11-12,28,30,32-33H,4-5,10H2/b14-6?,26-18+
InChIKeyHJBVQVQVFBUOTI-HGUMZNIWSA-N
XLogP3.09
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137022494
3-[[7-cyclopropylimino-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137028189
3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137031963
3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137031975
3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137043187
3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137043751
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137048711
3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137050092
3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137052408
3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137057889
3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137058106
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137059115

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137022295) is 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/CC4CC4)cc(Nc4cccc(C(F)(F)F)c4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is HJBVQVQVFBUOTI-HGUMZNIWSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c23-22(24,25)15-2-1-3-16(8-15)28-17-9-18(26-10-12-4-5-12)31-20(29-17)14(11-27-31)6-13-7-19(32)30-21(13)33/h1-3,6-9,11-12,28,30,32-33H,4-5,10H2/b14-6?,26-18+.
What are the key properties of 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 456.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137022295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).