1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea

C25H19ClN6O — CID 46238208

IUPAC1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIInChI=1S/C25H19ClN6O/c26-19-12-7-13-20(14-19)27-25(33)30-23-21-16-32(15-17-8-3-1-4-9-17)31-24(21)29-22(28-23)18-10-5-2-6-11-18/h1-14,16H,15H2,(H2,27,28,29,30,31,33)
InChIKeyOUSVGIIJFWDOKZ-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.84
Rot. Bonds5

About 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea

1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea (PubChem CID 46238208) has the molecular formula C25H19ClN6O and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea
PubChem CID46238208
Molecular FormulaC25H19ClN6O
Molecular Weight454.92 g/mol
Exact Mass454.13
IUPAC Name1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIInChI=1S/C25H19ClN6O/c26-19-12-7-13-20(14-19)27-25(33)30-23-21-16-32(15-17-8-3-1-4-9-17)31-24(21)29-22(28-23)18-10-5-2-6-11-18/h1-14,16H,15H2,(H2,27,28,29,30,31,33)
InChIKeyOUSVGIIJFWDOKZ-UHFFFAOYSA-N
XLogP5.84
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea
CID 46238067
1-benzyl-3-(3-chloroanilino)pyrazol-4-ol
CID 57138760
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chlorophenyl)urea
CID 19405820
1-benzyl-N-[3-(methylcarbamoylamino)phenyl]-3-phenylpyrazole-4-carboxamide
CID 99181106
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)phenyl]urea
CID 60676894
1-(3-chlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108812972
1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
CID 84565072
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942
2-[4-[(3-chlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61019050
1-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19407497
1-benzyl-N'-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 43021494

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea (CID 46238208) is 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea is O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12.
What is the InChIKey of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea?
The InChIKey is OUSVGIIJFWDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O/c26-19-12-7-13-20(14-19)27-25(33)30-23-21-16-32(15-17-8-3-1-4-9-17)31-24(21)29-22(28-23)18-10-5-2-6-11-18/h1-14,16H,15H2,(H2,27,28,29,30,31,33).
What are the key properties of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea?
1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea has a molecular weight of 454.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46238208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).