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

C25H18Cl2FN7O4 — CID 170928967

IUPACethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-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)n3Cc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C25H18Cl2FN7O4/c1-2-39-25(38)31-24(37)19(11-29)33-32-16-9-17(26)23(18(27)10-16)35-20-7-8-22(36)34(21(20)12-30-35)13-14-3-5-15(28)6-4-14/h3-10,12,32H,2,13H2,1H3,(H,31,37,38)/b33-19-
InChIKeyQPPMQTDRQVIFDO-APTWKGOFSA-N
MW570.37 g/mol
LogP4.25
Rot. Bonds7

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

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 170928967) has the molecular formula C25H18Cl2FN7O4 and a molecular weight of 570.37 g/mol. Its IUPAC name is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID170928967
Molecular FormulaC25H18Cl2FN7O4
Molecular Weight570.37 g/mol
Exact Mass569.08
IUPAC Nameethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-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)n3Cc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C25H18Cl2FN7O4/c1-2-39-25(38)31-24(37)19(11-29)33-32-16-9-17(26)23(18(27)10-16)35-20-7-8-22(36)34(21(20)12-30-35)13-14-3-5-15(28)6-4-14/h3-10,12,32H,2,13H2,1H3,(H,31,37,38)/b33-19-
InChIKeyQPPMQTDRQVIFDO-APTWKGOFSA-N
XLogP4.25
TPSA143.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.37
LogP ≤ 54.25
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate (CID 170928967) is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)n3Cc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is QPPMQTDRQVIFDO-APTWKGOFSA-N. The full InChI is InChI=1S/C25H18Cl2FN7O4/c1-2-39-25(38)31-24(37)19(11-29)33-32-16-9-17(26)23(18(27)10-16)35-20-7-8-22(36)34(21(20)12-30-35)13-14-3-5-15(28)6-4-14/h3-10,12,32H,2,13H2,1H3,(H,31,37,38)/b33-19-.
What are the key properties of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 570.37 g/mol, XLogP of 4.25, 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-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 170928967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).