6-[(5-methyl-3-oxo-2-phenyl-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

C25H18N4O3 — CID 1101828

IUPAC6-[(5-methyl-3-oxo-2-phenyl-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(-c2ccccc2)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C25H18N4O3/c1-14-20(25(32)28(27-14)17-5-3-2-4-6-17)13-26-29-23(30)18-11-9-15-7-8-16-10-12-19(24(29)31)22(18)21(15)16/h2-6,9-13,27H,7-8H2,1H3
InChIKeyJFNGHAQHSRNMDO-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.36
Rot. Bonds3

About 6-[(5-methyl-3-oxo-2-phenyl-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-[(5-methyl-3-oxo-2-phenyl-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 1101828) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 6-[(5-methyl-3-oxo-2-phenyl-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-[(5-methyl-3-oxo-2-phenyl-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 CID1101828
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name6-[(5-methyl-3-oxo-2-phenyl-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(-c2ccccc2)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C25H18N4O3/c1-14-20(25(32)28(27-14)17-5-3-2-4-6-17)13-26-29-23(30)18-11-9-15-7-8-16-10-12-19(24(29)31)22(18)21(15)16/h2-6,9-13,27H,7-8H2,1H3
InChIKeyJFNGHAQHSRNMDO-UHFFFAOYSA-N
XLogP3.36
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.36
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-[(5-methyl-3-oxo-2-phenyl-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-[(5-methyl-3-oxo-2-phenyl-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 1101828) is 6-[(5-methyl-3-oxo-2-phenyl-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-[(5-methyl-3-oxo-2-phenyl-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-[(5-methyl-3-oxo-2-phenyl-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(-c2ccccc2)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.
What is the InChIKey of 6-[(5-methyl-3-oxo-2-phenyl-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 JFNGHAQHSRNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-14-20(25(32)28(27-14)17-5-3-2-4-6-17)13-26-29-23(30)18-11-9-15-7-8-16-10-12-19(24(29)31)22(18)21(15)16/h2-6,9-13,27H,7-8H2,1H3.
What are the key properties of 6-[(5-methyl-3-oxo-2-phenyl-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-[(5-methyl-3-oxo-2-phenyl-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 422.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-3-oxo-2-phenyl-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 1101828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).