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

C31H25Cl2FN8O2 — CID 134139255

IUPAC(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)Cn1cnnn1)C/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H25Cl2FN8O2/c1-19(21-5-3-2-4-6-21)36-31(44)29-25-16-40(28(43)17-41-18-35-38-39-41)15-22(13-20-7-10-24(34)11-8-20)30(25)42(37-29)27-12-9-23(32)14-26(27)33/h2-14,18-19H,15-17H2,1H3,(H,36,44)/b22-13+/t19-/m1/s1
InChIKeyVEYGRJRSTNWDFO-PPRFWAEMSA-N
MW631.50 g/mol
LogP5.38
Rot. Bonds7

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

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 134139255) has the molecular formula C31H25Cl2FN8O2 and a molecular weight of 631.50 g/mol. Its IUPAC name is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
PubChem CID134139255
Molecular FormulaC31H25Cl2FN8O2
Molecular Weight631.50 g/mol
Exact Mass630.15
IUPAC Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)Cn1cnnn1)C/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H25Cl2FN8O2/c1-19(21-5-3-2-4-6-21)36-31(44)29-25-16-40(28(43)17-41-18-35-38-39-41)15-22(13-20-7-10-24(34)11-8-20)30(25)42(37-29)27-12-9-23(32)14-26(27)33/h2-14,18-19H,15-17H2,1H3,(H,36,44)/b22-13+/t19-/m1/s1
InChIKeyVEYGRJRSTNWDFO-PPRFWAEMSA-N
XLogP5.38
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 55.38
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-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide (CID 134139255) is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-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-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)Cn1cnnn1)C/C2=C\c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is VEYGRJRSTNWDFO-PPRFWAEMSA-N. The full InChI is InChI=1S/C31H25Cl2FN8O2/c1-19(21-5-3-2-4-6-21)36-31(44)29-25-16-40(28(43)17-41-18-35-38-39-41)15-22(13-20-7-10-24(34)11-8-20)30(25)42(37-29)27-12-9-23(32)14-26(27)33/h2-14,18-19H,15-17H2,1H3,(H,36,44)/b22-13+/t19-/m1/s1.
What are the key properties of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide?
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 631.50 g/mol, XLogP of 5.38, 7 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-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 134139255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).