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

C21H19ClN6O3 — CID 137071396

IUPAC3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCOc1cccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1Cl
InChIInChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-14(19(15)22)25-16-9-17(24-13-5-6-13)28-20(26-16)12(10-23-28)7-11-8-18(29)27-21(11)30/h2-4,7-10,13,25,27,29-30H,5-6H2,1H3/b12-7?,24-17+
InChIKeyGCPURCRUDVUSOT-BAHHSRRISA-N
MW438.88 g/mol
LogP2.48
Rot. Bonds5

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

3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137071396) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137071396
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCOc1cccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1Cl
InChIInChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-14(19(15)22)25-16-9-17(24-13-5-6-13)28-20(26-16)12(10-23-28)7-11-8-18(29)27-21(11)30/h2-4,7-10,13,25,27,29-30H,5-6H2,1H3/b12-7?,24-17+
InChIKeyGCPURCRUDVUSOT-BAHHSRRISA-N
XLogP2.48
TPSA120.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

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Related Compounds

3-chloro-4-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
CID 137091630
3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137117454
3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137153799
3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137130115
3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137158909
4-[(E)-[7-cyclopropylimino-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137292508
4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303228
3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137018899
3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137091831
4-[[5-[(5-chloro-4-methyl-3-pyridinyl)amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137133235
4-[(E)-[7-cyclopropylimino-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137304386
3-[[2-(cyclopropylamino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137083715

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137071396) is 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is COc1cccc(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1Cl.
What is the InChIKey of 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is GCPURCRUDVUSOT-BAHHSRRISA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-14(19(15)22)25-16-9-17(24-13-5-6-13)28-20(26-16)12(10-23-28)7-11-8-18(29)27-21(11)30/h2-4,7-10,13,25,27,29-30H,5-6H2,1H3/b12-7?,24-17+.
What are the key properties of 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 438.88 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137071396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).