3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C20H16ClFN6O2 — CID 137031975

IUPAC3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(F)cc4Cl)nc23)c(O)[nH]1
InChIInChI=1S/C20H16ClFN6O2/c21-14-7-12(22)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h1,4-9,13,25,27,29-30H,2-3H2/b11-5?,24-17+
InChIKeyLGOAFBQOOPUNGJ-LGCQGHIMSA-N
MW426.84 g/mol
LogP2.62
Rot. Bonds4

About 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137031975) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137031975
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(F)cc4Cl)nc23)c(O)[nH]1
InChIInChI=1S/C20H16ClFN6O2/c21-14-7-12(22)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h1,4-9,13,25,27,29-30H,2-3H2/b11-5?,24-17+
InChIKeyLGOAFBQOOPUNGJ-LGCQGHIMSA-N
XLogP2.62
TPSA110.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[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-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137022295
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
4-Amino-1-[3-[[5-(5-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-2,5-dihydroxypyrrol-1-yl]pentan-3-one
CID 137035641
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-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-(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-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137059130
3-[[5-(3-chloro-2-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137061243
3-[[7-cyclopropylimino-5-(2-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137061452

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137031975) is 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(F)cc4Cl)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is LGOAFBQOOPUNGJ-LGCQGHIMSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c21-14-7-12(22)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h1,4-9,13,25,27,29-30H,2-3H2/b11-5?,24-17+.
What are the key properties of 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 426.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-4-fluoroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137031975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).