1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine

C26H22N6O3 — CID 154004228

IUPAC1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine
SMILESCOc1ccc(-c2c(N=C(N)NO)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C26H22N6O3/c1-35-19-14-12-17(13-15-19)21-23(29-26(27)31-34)28-24-20(16-8-4-2-5-9-16)22(30-32(24)25(21)33)18-10-6-3-7-11-18/h2-15,30,34H,1H3,(H3,27,29,31)
InChIKeySILLOLRRKSFACO-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.96
Rot. Bonds5

About 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine

1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine (PubChem CID 154004228) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine.

Molecular Properties

Compound Name1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine
PubChem CID154004228
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine
SMILESCOc1ccc(-c2c(N=C(N)NO)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C26H22N6O3/c1-35-19-14-12-17(13-15-19)21-23(29-26(27)31-34)28-24-20(16-8-4-2-5-9-16)22(30-32(24)25(21)33)18-10-6-3-7-11-18/h2-15,30,34H,1H3,(H3,27,29,31)
InChIKeySILLOLRRKSFACO-UHFFFAOYSA-N
XLogP3.96
TPSA130.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine?
The IUPAC name of 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine (CID 154004228) is 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine.
What is the SMILES notation for 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine?
The canonical SMILES for 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine is COc1ccc(-c2c(N=C(N)NO)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine?
The InChIKey is SILLOLRRKSFACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-35-19-14-12-17(13-15-19)21-23(29-26(27)31-34)28-24-20(16-8-4-2-5-9-16)22(30-32(24)25(21)33)18-10-6-3-7-11-18/h2-15,30,34H,1H3,(H3,27,29,31).
What are the key properties of 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine?
1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine has a molecular weight of 466.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine is sourced from PubChem (CID 154004228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).