ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate

C33H32Cl2N4O4 — CID 66881052

IUPACethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate
SMILESCCOC(=O)CN1CC(=Cc2ccc(OC)cc2)c2c(c(C(=O)N[C@H](C)c3ccccc3)nn2-c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C33H32Cl2N4O4/c1-4-43-30(40)20-38-18-24(16-22-10-13-26(42-3)14-11-22)32-27(19-38)31(33(41)36-21(2)23-8-6-5-7-9-23)37-39(32)29-15-12-25(34)17-28(29)35/h5-17,21H,4,18-20H2,1-3H3,(H,36,41)/t21-/m1/s1
InChIKeyKKTAVENXHHPVBM-OAQYLSRUSA-N
MW619.55 g/mol
LogP6.60
Rot. Bonds9

About ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate

ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate (PubChem CID 66881052) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate
PubChem CID66881052
Molecular FormulaC33H32Cl2N4O4
Molecular Weight619.55 g/mol
Exact Mass618.18
IUPAC Nameethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate
SMILESCCOC(=O)CN1CC(=Cc2ccc(OC)cc2)c2c(c(C(=O)N[C@H](C)c3ccccc3)nn2-c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C33H32Cl2N4O4/c1-4-43-30(40)20-38-18-24(16-22-10-13-26(42-3)14-11-22)32-27(19-38)31(33(41)36-21(2)23-8-6-5-7-9-23)37-39(32)29-15-12-25(34)17-28(29)35/h5-17,21H,4,18-20H2,1-3H3,(H,36,41)/t21-/m1/s1
InChIKeyKKTAVENXHHPVBM-OAQYLSRUSA-N
XLogP6.60
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate with MolForge

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Related Compounds

[(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl] ethyl carbonate
CID 66880442
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 58629552
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-phenylethyl)-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 11562827
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-(1H-1,2,4-triazole-5-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 134156159
(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine
CID 159369166
(8E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158238143
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15983166
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 58916357
(7E)-1-(2,4-dichlorophenyl)-5-N-ethyl-7-[(4-methoxyphenyl)methylidene]-3-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 11599571
methyl 1-(2,4-dichlorophenyl)-3-[ethyl(pyridin-2-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 91322841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate (CID 66881052) is ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate is CCOC(=O)CN1CC(=Cc2ccc(OC)cc2)c2c(c(C(=O)N[C@H](C)c3ccccc3)nn2-c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate?
The InChIKey is KKTAVENXHHPVBM-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-4-43-30(40)20-38-18-24(16-22-10-13-26(42-3)14-11-22)32-27(19-38)31(33(41)36-21(2)23-8-6-5-7-9-23)37-39(32)29-15-12-25(34)17-28(29)35/h5-17,21H,4,18-20H2,1-3H3,(H,36,41)/t21-/m1/s1.
What are the key properties of ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate?
ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 619.55 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 66881052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).