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

C24H23Cl2N7O4 — CID 170929109

IUPACethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(-n2ncc3c2ccc(=O)n3C2CCCCC2)c(Cl)c1
InChIInChI=1S/C24H23Cl2N7O4/c1-2-37-24(36)29-23(35)18(12-27)31-30-14-10-16(25)22(17(26)11-14)33-19-8-9-21(34)32(20(19)13-28-33)15-6-4-3-5-7-15/h8-11,13,15,30H,2-7H2,1H3,(H,29,35,36)/b31-18-
InChIKeyUPXPPTORHOISSK-MNBJERMJSA-N
MW544.40 g/mol
LogP4.56
Rot. Bonds6

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

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 170929109) has the molecular formula C24H23Cl2N7O4 and a molecular weight of 544.40 g/mol. Its IUPAC name is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID170929109
Molecular FormulaC24H23Cl2N7O4
Molecular Weight544.40 g/mol
Exact Mass543.12
IUPAC Nameethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(-n2ncc3c2ccc(=O)n3C2CCCCC2)c(Cl)c1
InChIInChI=1S/C24H23Cl2N7O4/c1-2-37-24(36)29-23(35)18(12-27)31-30-14-10-16(25)22(17(26)11-14)33-19-8-9-21(34)32(20(19)13-28-33)15-6-4-3-5-7-15/h8-11,13,15,30H,2-7H2,1H3,(H,29,35,36)/b31-18-
InChIKeyUPXPPTORHOISSK-MNBJERMJSA-N
XLogP4.56
TPSA143.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-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-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate (CID 170929109) is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)n3C2CCCCC2)c(Cl)c1.
What is the InChIKey of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is UPXPPTORHOISSK-MNBJERMJSA-N. The full InChI is InChI=1S/C24H23Cl2N7O4/c1-2-37-24(36)29-23(35)18(12-27)31-30-14-10-16(25)22(17(26)11-14)33-19-8-9-21(34)32(20(19)13-28-33)15-6-4-3-5-7-15/h8-11,13,15,30H,2-7H2,1H3,(H,29,35,36)/b31-18-.
What are the key properties of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 544.40 g/mol, XLogP of 4.56, 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-cyclohexyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 170929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).