5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one

C20H17ClN6O2S — CID 137092746

IUPAC5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one
SMILESCn1c(O)c(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(Cl)c4)nc23)sc1=O
InChIInChI=1S/C20H17ClN6O2S/c1-26-19(28)15(30-20(26)29)7-11-10-22-27-17(24-13-5-6-13)9-16(25-18(11)27)23-14-4-2-3-12(21)8-14/h2-4,7-10,13,23,28H,5-6H2,1H3/b11-7?,24-17+
InChIKeyZEQIJVMGAAITKY-RJHCDUMCSA-N
MW440.92 g/mol
LogP2.20
Rot. Bonds4

About 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one

5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one (PubChem CID 137092746) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one
PubChem CID137092746
Molecular FormulaC20H17ClN6O2S
Molecular Weight440.92 g/mol
Exact Mass440.08
IUPAC Name5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one
SMILESCn1c(O)c(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(Cl)c4)nc23)sc1=O
InChIInChI=1S/C20H17ClN6O2S/c1-26-19(28)15(30-20(26)29)7-11-10-22-27-17(24-13-5-6-13)9-16(25-18(11)27)23-14-4-2-3-12(21)8-14/h2-4,7-10,13,23,28H,5-6H2,1H3/b11-7?,24-17+
InChIKeyZEQIJVMGAAITKY-RJHCDUMCSA-N
XLogP2.20
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate
CID 159200900
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
3-[[7-cyclopropylimino-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137117454
5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile
CID 137078172
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-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137071396
4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 163579825
4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137130075
3-[[2-(3-chloroanilino)-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137091831
tert-butyl 2-[[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 137021756
3-[[7-cyclopropylimino-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137153799
5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 137289903

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one?
The IUPAC name of 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one (CID 137092746) is 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one?
The canonical SMILES for 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one is Cn1c(O)c(C=c2cnn3/c(=N/C4CC4)cc(Nc4cccc(Cl)c4)nc23)sc1=O.
What is the InChIKey of 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one?
The InChIKey is ZEQIJVMGAAITKY-RJHCDUMCSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-26-19(28)15(30-20(26)29)7-11-10-22-27-17(24-13-5-6-13)9-16(25-18(11)27)23-14-4-2-3-12(21)8-14/h2-4,7-10,13,23,28H,5-6H2,1H3/b11-7?,24-17+.
What are the key properties of 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one?
5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one has a molecular weight of 440.92 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 137092746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).