tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C33H33Cl2N5O4 — CID 11707218

IUPACtert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCOc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)Cc3c(C(=O)N[C@H](C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C33H33Cl2N5O4/c1-20(27-8-6-7-15-36-27)37-31(41)29-25-19-39(32(42)44-33(2,3)4)18-22(16-21-9-12-24(43-5)13-10-21)30(25)40(38-29)28-14-11-23(34)17-26(28)35/h6-17,20H,18-19H2,1-5H3,(H,37,41)/b22-16+/t20-/m1/s1
InChIKeySCDIZTCAPZCWMY-JFLDFIPSSA-N
MW634.56 g/mol
LogP7.36
Rot. Bonds6

About tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11707218) has the molecular formula C33H33Cl2N5O4 and a molecular weight of 634.56 g/mol. Its IUPAC name is tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID11707218
Molecular FormulaC33H33Cl2N5O4
Molecular Weight634.56 g/mol
Exact Mass633.19
IUPAC Nametert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCOc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)Cc3c(C(=O)N[C@H](C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C33H33Cl2N5O4/c1-20(27-8-6-7-15-36-27)37-31(41)29-25-19-39(32(42)44-33(2,3)4)18-22(16-21-9-12-24(43-5)13-10-21)30(25)40(38-29)28-14-11-23(34)17-26(28)35/h6-17,20H,18-19H2,1-5H3,(H,37,41)/b22-16+/t20-/m1/s1
InChIKeySCDIZTCAPZCWMY-JFLDFIPSSA-N
XLogP7.36
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 11707218) is tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)Cc3c(C(=O)N[C@H](C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.
What is the InChIKey of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is SCDIZTCAPZCWMY-JFLDFIPSSA-N. The full InChI is InChI=1S/C33H33Cl2N5O4/c1-20(27-8-6-7-15-36-27)37-31(41)29-25-19-39(32(42)44-33(2,3)4)18-22(16-21-9-12-24(43-5)13-10-21)30(25)40(38-29)28-14-11-23(34)17-26(28)35/h6-17,20H,18-19H2,1-5H3,(H,37,41)/b22-16+/t20-/m1/s1.
What are the key properties of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 634.56 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11707218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).