1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine

C27H26N5O2+ — CID 69198950

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine
SMILESCOc1ccc(Cn2ncc(/N=C3/C(C)=C(c4ccc(OC)cc4)[n+]4ccccc43)c2N)cc1
InChIInChI=1S/C27H25N5O2/c1-18-25(24-6-4-5-15-31(24)26(18)20-9-13-22(34-3)14-10-20)30-23-16-29-32(27(23)28)17-19-7-11-21(33-2)12-8-19/h4-16,28H,17H2,1-3H3/p+1
InChIKeyJEGRVSAJDCAGPK-UHFFFAOYSA-O
MW452.54 g/mol
LogP4.23
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine

1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine (PubChem CID 69198950) has the molecular formula C27H26N5O2+ and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine
PubChem CID69198950
Molecular FormulaC27H26N5O2+
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine
SMILESCOc1ccc(Cn2ncc(/N=C3/C(C)=C(c4ccc(OC)cc4)[n+]4ccccc43)c2N)cc1
InChIInChI=1S/C27H25N5O2/c1-18-25(24-6-4-5-15-31(24)26(18)20-9-13-22(34-3)14-10-20)30-23-16-29-32(27(23)28)17-19-7-11-21(33-2)12-8-19/h4-16,28H,17H2,1-3H3/p+1
InChIKeyJEGRVSAJDCAGPK-UHFFFAOYSA-O
XLogP4.23
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine (CID 69198950) is 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine is COc1ccc(Cn2ncc(/N=C3/C(C)=C(c4ccc(OC)cc4)[n+]4ccccc43)c2N)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
The InChIKey is JEGRVSAJDCAGPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N5O2/c1-18-25(24-6-4-5-15-31(24)26(18)20-9-13-22(34-3)14-10-20)30-23-16-29-32(27(23)28)17-19-7-11-21(33-2)12-8-19/h4-16,28H,17H2,1-3H3/p+1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine has a molecular weight of 452.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine is sourced from PubChem (CID 69198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).