(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

C33H29Cl2N7O3 — CID 134148188

IUPAC(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCOc1ccc(/C=C2\CN(C(=O)Cn3ccnn3)Cc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C33H29Cl2N7O3/c1-21(23-6-4-3-5-7-23)37-33(44)31-27-19-40(30(43)20-41-15-14-36-39-41)18-24(16-22-8-11-26(45-2)12-9-22)32(27)42(38-31)29-13-10-25(34)17-28(29)35/h3-17,21H,18-20H2,1-2H3,(H,37,44)/b24-16+/t21-/m1/s1
InChIKeyJBCOMBGDMIQAAK-KCOUNZPASA-N
MW642.55 g/mol
LogP5.85
Rot. Bonds8

About (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide

(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134148188) has the molecular formula C33H29Cl2N7O3 and a molecular weight of 642.55 g/mol. Its IUPAC name is (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134148188
Molecular FormulaC33H29Cl2N7O3
Molecular Weight642.55 g/mol
Exact Mass641.17
IUPAC Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESCOc1ccc(/C=C2\CN(C(=O)Cn3ccnn3)Cc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C33H29Cl2N7O3/c1-21(23-6-4-3-5-7-23)37-33(44)31-27-19-40(30(43)20-41-15-14-36-39-41)18-24(16-22-8-11-26(45-2)12-9-22)32(27)42(38-31)29-13-10-25(34)17-28(29)35/h3-17,21H,18-20H2,1-2H3,(H,37,44)/b24-16+/t21-/m1/s1
InChIKeyJBCOMBGDMIQAAK-KCOUNZPASA-N
XLogP5.85
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (CID 134148188) is (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is COc1ccc(/C=C2\CN(C(=O)Cn3ccnn3)Cc3c(C(=O)N[C@H](C)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.
What is the InChIKey of (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is JBCOMBGDMIQAAK-KCOUNZPASA-N. The full InChI is InChI=1S/C33H29Cl2N7O3/c1-21(23-6-4-3-5-7-23)37-33(44)31-27-19-40(30(43)20-41-15-14-36-39-41)18-24(16-22-8-11-26(45-2)12-9-22)32(27)42(38-31)29-13-10-25(34)17-28(29)35/h3-17,21H,18-20H2,1-2H3,(H,37,44)/b24-16+/t21-/m1/s1.
What are the key properties of (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 642.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(triazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134148188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).