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

C25H25Cl2N7O4 — CID 170929146

IUPACethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-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)n3CC2CCCCC2)c(Cl)c1
InChIInChI=1S/C25H25Cl2N7O4/c1-2-38-25(37)30-24(36)19(12-28)32-31-16-10-17(26)23(18(27)11-16)34-20-8-9-22(35)33(21(20)13-29-34)14-15-6-4-3-5-7-15/h8-11,13,15,31H,2-7,14H2,1H3,(H,30,36,37)/b32-19-
InChIKeyRPJMRVGUJNKXIW-MZFJOGFUSA-N
MW558.43 g/mol
LogP4.64
Rot. Bonds7

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

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 170929146) has the molecular formula C25H25Cl2N7O4 and a molecular weight of 558.43 g/mol. Its IUPAC name is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID170929146
Molecular FormulaC25H25Cl2N7O4
Molecular Weight558.43 g/mol
Exact Mass557.13
IUPAC Nameethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-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)n3CC2CCCCC2)c(Cl)c1
InChIInChI=1S/C25H25Cl2N7O4/c1-2-38-25(37)30-24(36)19(12-28)32-31-16-10-17(26)23(18(27)11-16)34-20-8-9-22(35)33(21(20)13-29-34)14-15-6-4-3-5-7-15/h8-11,13,15,31H,2-7,14H2,1H3,(H,30,36,37)/b32-19-
InChIKeyRPJMRVGUJNKXIW-MZFJOGFUSA-N
XLogP4.64
TPSA143.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 54.64
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate (CID 170929146) is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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)n3CC2CCCCC2)c(Cl)c1.
What is the InChIKey of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is RPJMRVGUJNKXIW-MZFJOGFUSA-N. The full InChI is InChI=1S/C25H25Cl2N7O4/c1-2-38-25(37)30-24(36)19(12-28)32-31-16-10-17(26)23(18(27)11-16)34-20-8-9-22(35)33(21(20)13-29-34)14-15-6-4-3-5-7-15/h8-11,13,15,31H,2-7,14H2,1H3,(H,30,36,37)/b32-19-.
What are the key properties of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 558.43 g/mol, XLogP of 4.64, 7 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-(cyclohexylmethyl)-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 170929146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).