(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C24H16ClN5O2 — CID 18529989

IUPAC(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=c1/c(C)c(C#N)c2nc3ccccc3n2c1=O
InChIInChI=1S/C24H16ClN5O2/c1-13-17(11-18-14(2)28-30(24(18)32)16-7-5-6-15(25)10-16)23(31)29-21-9-4-3-8-20(21)27-22(29)19(13)12-26/h3-11,28H,1-2H3/b17-11-
InChIKeyKCZNUXAMYIZZCM-BOPFTXTBSA-N
MW441.88 g/mol
LogP3.02
Rot. Bonds2

About (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 18529989) has the molecular formula C24H16ClN5O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID18529989
Molecular FormulaC24H16ClN5O2
Molecular Weight441.88 g/mol
Exact Mass441.10
IUPAC Name(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=c1/c(C)c(C#N)c2nc3ccccc3n2c1=O
InChIInChI=1S/C24H16ClN5O2/c1-13-17(11-18-14(2)28-30(24(18)32)16-7-5-6-15(25)10-16)23(31)29-21-9-4-3-8-20(21)27-22(29)19(13)12-26/h3-11,28H,1-2H3/b17-11-
InChIKeyKCZNUXAMYIZZCM-BOPFTXTBSA-N
XLogP3.02
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 18529989) is (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=c1/c(C)c(C#N)c2nc3ccccc3n2c1=O.
What is the InChIKey of (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KCZNUXAMYIZZCM-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H16ClN5O2/c1-13-17(11-18-14(2)28-30(24(18)32)16-7-5-6-15(25)10-16)23(31)29-21-9-4-3-8-20(21)27-22(29)19(13)12-26/h3-11,28H,1-2H3/b17-11-.
What are the key properties of (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 441.88 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 18529989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).