6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C25H16Cl2N4O3 — CID 5170624

IUPAC6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCc1[nH]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C25H16Cl2N4O3/c1-12-18(25(34)30(29-12)20-10-15(26)6-9-19(20)27)11-28-31-23(32)16-7-4-13-2-3-14-5-8-17(24(31)33)22(16)21(13)14/h4-11,29H,2-3H2,1H3
InChIKeyDPVWHJGLOZHBOW-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.66
Rot. Bonds3

About 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 5170624) has the molecular formula C25H16Cl2N4O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID5170624
Molecular FormulaC25H16Cl2N4O3
Molecular Weight491.33 g/mol
Exact Mass490.06
IUPAC Name6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCc1[nH]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C25H16Cl2N4O3/c1-12-18(25(34)30(29-12)20-10-15(26)6-9-19(20)27)11-28-31-23(32)16-7-4-13-2-3-14-5-8-17(24(31)33)22(16)21(13)14/h4-11,29H,2-3H2,1H3
InChIKeyDPVWHJGLOZHBOW-UHFFFAOYSA-N
XLogP4.66
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 5170624) is 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is Cc1[nH]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.
What is the InChIKey of 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is DPVWHJGLOZHBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3/c1-12-18(25(34)30(29-12)20-10-15(26)6-9-19(20)27)11-28-31-23(32)16-7-4-13-2-3-14-5-8-17(24(31)33)22(16)21(13)14/h4-11,29H,2-3H2,1H3.
What are the key properties of 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 491.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 5170624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).