4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide

C28H25ClN6O — CID 171355112

IUPAC4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnn2c(-c3ccc(Cl)cc3)nc(NCCc3ccccc3)nc12
InChIInChI=1S/C28H25ClN6O/c29-23-13-11-22(12-14-23)25-33-28(31-18-16-21-9-5-2-6-10-21)34-26-24(19-32-35(25)26)27(36)30-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,30,36)(H,31,34)
InChIKeyXHMWJKANNMHUAS-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.07
Rot. Bonds9

About 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide

4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide (PubChem CID 171355112) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide
PubChem CID171355112
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC Name4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnn2c(-c3ccc(Cl)cc3)nc(NCCc3ccccc3)nc12
InChIInChI=1S/C28H25ClN6O/c29-23-13-11-22(12-14-23)25-33-28(31-18-16-21-9-5-2-6-10-21)34-26-24(19-32-35(25)26)27(36)30-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,30,36)(H,31,34)
InChIKeyXHMWJKANNMHUAS-UHFFFAOYSA-N
XLogP5.07
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide (CID 171355112) is 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide is O=C(NCCc1ccccc1)c1cnn2c(-c3ccc(Cl)cc3)nc(NCCc3ccccc3)nc12.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
The InChIKey is XHMWJKANNMHUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O/c29-23-13-11-22(12-14-23)25-33-28(31-18-16-21-9-5-2-6-10-21)34-26-24(19-32-35(25)26)27(36)30-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,30,36)(H,31,34).
What are the key properties of 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide?
4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2-phenylethyl)-2-(2-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carboxamide is sourced from PubChem (CID 171355112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).