ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate

C23H21Cl2N7O4 — CID 170929123

About ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 170929123) has the molecular formula C23H21Cl2N7O4 and a molecular weight of 530.37 g/mol. Its IUPAC name is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
• PubChem CID: 170929123
• Molecular Formula: C23H21Cl2N7O4
• Molecular Weight: 530.37 g/mol
• Exact Mass: 529.10
• IUPAC Name: ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
• SMILES: CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(-n2ncc3c2ccc(=O)n3C2CCCC2)c(Cl)c1
• InChI: InChI=1S/C23H21Cl2N7O4/c1-2-36-23(35)28-22(34)17(11-26)30-29-13-9-15(24)21(16(25)10-13)32-18-7-8-20(33)31(19(18)12-27-32)14-5-3-4-6-14/h7-10,12,14,29H,2-6H2,1H3,(H,28,34,35)/b30-17-
• InChIKey: XJCMBKWTFAAFBN-LQNQUEJISA-N
• XLogP: 4.17
• TPSA: 143.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate?

The IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate (CID 170929123) is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate.

What is the SMILES notation for ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate?

The canonical SMILES for ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(-n2ncc3c2ccc(=O)n3C2CCCC2)c(Cl)c1.

What is the InChIKey of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate?

The InChIKey is XJCMBKWTFAAFBN-LQNQUEJISA-N. The full InChI is InChI=1S/C23H21Cl2N7O4/c1-2-36-23(35)28-22(34)17(11-26)30-29-13-9-15(24)21(16(25)10-13)32-18-7-8-20(33)31(19(18)12-27-32)14-5-3-4-6-14/h7-10,12,14,29H,2-6H2,1H3,(H,28,34,35)/b30-17-.

What are the key properties of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate?

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 530.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 170929123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).