6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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

C25H17ClN4O3 — CID 1230056

IUPAC6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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=NN(c2ccc(Cl)cc2)C(=O)[C@H]1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C25H17ClN4O3/c1-13-20(25(33)29(28-13)17-8-6-16(26)7-9-17)12-27-30-23(31)18-10-4-14-2-3-15-5-11-19(24(30)32)22(18)21(14)15/h4-12,20H,2-3H2,1H3/t20-/m0/s1
InChIKeyCJVLHCCPMXGGOY-FQEVSTJZSA-N
MW456.89 g/mol
LogP4.21
Rot. Bonds3

About 6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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 1230056) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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 CID1230056
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC Name6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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=NN(c2ccc(Cl)cc2)C(=O)[C@H]1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C25H17ClN4O3/c1-13-20(25(33)29(28-13)17-8-6-16(26)7-9-17)12-27-30-23(31)18-10-4-14-2-3-15-5-11-19(24(30)32)22(18)21(14)15/h4-12,20H,2-3H2,1H3/t20-/m0/s1
InChIKeyCJVLHCCPMXGGOY-FQEVSTJZSA-N
XLogP4.21
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.21
H-Bond Donors ≤ 50
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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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 1230056) is 6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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=NN(c2ccc(Cl)cc2)C(=O)[C@H]1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.
What is the InChIKey of 6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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 CJVLHCCPMXGGOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c1-13-20(25(33)29(28-13)17-8-6-16(26)7-9-17)12-27-30-23(31)18-10-4-14-2-3-15-5-11-19(24(30)32)22(18)21(14)15/h4-12,20H,2-3H2,1H3/t20-/m0/s1.
What are the key properties of 6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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 456.89 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-1-(4-chlorophenyl)-3-methyl-5-oxo-4H-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 1230056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).