2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide

C22H14Cl2FN7O2 — CID 135880963

IUPAC2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C22H14Cl2FN7O2/c1-11-8-18(27-20(33)15-9-12(23)2-7-17(15)24)32(30-11)22-28-19-16(21(34)29-22)10-26-31(19)14-5-3-13(25)4-6-14/h2-10H,1H3,(H,27,33)(H,28,29,34)
InChIKeyHGGLOGXTHQAPCY-UHFFFAOYSA-N
MW498.31 g/mol
LogP4.30
Rot. Bonds4

About 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide

2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 135880963) has the molecular formula C22H14Cl2FN7O2 and a molecular weight of 498.31 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID135880963
Molecular FormulaC22H14Cl2FN7O2
Molecular Weight498.31 g/mol
Exact Mass497.06
IUPAC Name2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
InChIInChI=1S/C22H14Cl2FN7O2/c1-11-8-18(27-20(33)15-9-12(23)2-7-17(15)24)32(30-11)22-28-19-16(21(34)29-22)10-26-31(19)14-5-3-13(25)4-6-14/h2-10H,1H3,(H,27,33)(H,28,29,34)
InChIKeyHGGLOGXTHQAPCY-UHFFFAOYSA-N
XLogP4.30
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[7-(2,5-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843788
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 118959016
6-[5-({[2-chloro-4-(trifluoromethyl)phenyl] carbonyl}amino)-1-phenyl-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 118392807
2-chloro-N-(4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392834
2-chloro-N-[3-(6-oxo-1,6-dihydropyridazin-3-yl)-1-phenyl-1H-pyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 145866432
2-chloro-5-(1-methyl-1H-pyrazol-3-yl)-N-[3-(6-oxo-1,6-dihydropyridazin-3-yl)-1-phenyl-1H-pyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 145866444
N-[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 16030796
2-chloro-N-[2-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24791989
2-chloro-6-fluoro-N-(4-{[6-(3-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]amino}phenyl)benzamide
CID 25668524
N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)-1-naphthamide
CID 135880965
N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)-2-(methylthio)benzamide
CID 135880990
N-(1-(1-(2,3-dimethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)-2,6-difluorobenzamide
CID 135881002

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide (CID 135880963) is 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.
What is the InChIKey of 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is HGGLOGXTHQAPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FN7O2/c1-11-8-18(27-20(33)15-9-12(23)2-7-17(15)24)32(30-11)22-28-19-16(21(34)29-22)10-26-31(19)14-5-3-13(25)4-6-14/h2-10H,1H3,(H,27,33)(H,28,29,34).
What are the key properties of 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide?
2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 498.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 135880963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).