4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C20H18ClN7O3 — CID 137303228

IUPAC4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCOc1ccc(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)cc1Cl
InChIInChI=1S/C20H18ClN7O3/c1-31-15-5-4-12(7-13(15)21)23-16-8-17(24-11-2-3-11)28-18(26-16)10(9-22-28)6-14-19(29)27-20(30)25-14/h4-9,11,23,29H,2-3H2,1H3,(H2,25,27,30)/b10-6+,24-17+
InChIKeyLXTOHHSDEZQDJO-QFEDQYGUSA-N
MW439.86 g/mol
LogP1.47
Rot. Bonds5

About 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137303228) has the molecular formula C20H18ClN7O3 and a molecular weight of 439.86 g/mol. Its IUPAC name is 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137303228
Molecular FormulaC20H18ClN7O3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCOc1ccc(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)cc1Cl
InChIInChI=1S/C20H18ClN7O3/c1-31-15-5-4-12(7-13(15)21)23-16-8-17(24-11-2-3-11)28-18(26-16)10(9-22-28)6-14-19(29)27-20(30)25-14/h4-9,11,23,29H,2-3H2,1H3,(H2,25,27,30)/b10-6+,24-17+
InChIKeyLXTOHHSDEZQDJO-QFEDQYGUSA-N
XLogP1.47
TPSA132.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[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-[[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
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-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173493173
N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide
CID 137316483
3-[[5-(2-chloro-3-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137071396
4-[[7-cyclopropylimino-5-[(4-hydroxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 159233578
4-[[7-cyclopropylimino-5-[[2-(1H-pyrazol-4-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173491892
5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one
CID 137092746
5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
CID 137317597
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 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) is 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is COc1ccc(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)cc1Cl.
What is the InChIKey of 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is LXTOHHSDEZQDJO-QFEDQYGUSA-N. The full InChI is InChI=1S/C20H18ClN7O3/c1-31-15-5-4-12(7-13(15)21)23-16-8-17(24-11-2-3-11)28-18(26-16)10(9-22-28)6-14-19(29)27-20(30)25-14/h4-9,11,23,29H,2-3H2,1H3,(H2,25,27,30)/b10-6+,24-17+.
What are the key properties of 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 439.86 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137303228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).