5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H17N5O3S — CID 137289903

IUPAC5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCOc1cccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4sc(=O)[nH]c4O)c3n2)c1
InChIInChI=1S/C20H17N5O3S/c1-28-14-4-2-3-11(7-14)15-9-17(22-13-5-6-13)25-18(23-15)12(10-21-25)8-16-19(26)24-20(27)29-16/h2-4,7-10,13,26H,5-6H2,1H3,(H,24,27)/b12-8+,22-17+
InChIKeyXOJIXURMJNPAPC-ANRCMJJFSA-N
MW407.46 g/mol
LogP1.47
Rot. Bonds4

About 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 137289903) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID137289903
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCOc1cccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4sc(=O)[nH]c4O)c3n2)c1
InChIInChI=1S/C20H17N5O3S/c1-28-14-4-2-3-11(7-14)15-9-17(22-13-5-6-13)25-18(23-15)12(10-21-25)8-16-19(26)24-20(27)29-16/h2-4,7-10,13,26H,5-6H2,1H3,(H,24,27)/b12-8+,22-17+
InChIKeyXOJIXURMJNPAPC-ANRCMJJFSA-N
XLogP1.47
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[7-cyclopropylimino-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137037061
3-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 137065910
4-[(E)-[7-cyclopropylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137314421
4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137152119
5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylthiophene-2-carboxamide
CID 137019898
5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 137092804
[5-[[7-cyclopropylimino-5-[3-(methanesulfonamido)phenyl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl (2S)-2-aminopropanoate
CID 173491874
4-[(E)-[7-cyclopropylimino-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137314355
4-[(E)-[7-cyclopropylimino-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137283373
N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
CID 137317600
4-[(E)-[7-cyclopropylimino-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137289958
3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137071396

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 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) is 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is COc1cccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4sc(=O)[nH]c4O)c3n2)c1.
What is the InChIKey of 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is XOJIXURMJNPAPC-ANRCMJJFSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-28-14-4-2-3-11(7-14)15-9-17(22-13-5-6-13)25-18(23-15)12(10-21-25)8-16-19(26)24-20(27)29-16/h2-4,7-10,13,26H,5-6H2,1H3,(H,24,27)/b12-8+,22-17+.
What are the key properties of 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 407.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[7-cyclopropylimino-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 137289903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).