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

C26H24N5+ — CID 58971111

IUPAC4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine
SMILESCC1=C(c2ccccc2)[n+]2ccccc2/C1=N\c1cnn(Cc2ccc(C)cc2)c1N
InChIInChI=1S/C26H23N5/c1-18-11-13-20(14-12-18)17-31-26(27)22(16-28-31)29-24-19(2)25(21-8-4-3-5-9-21)30-15-7-6-10-23(24)30/h3-16,27H,17H2,1-2H3/p+1
InChIKeyANMSBWNWGRCFPE-UHFFFAOYSA-O
MW406.51 g/mol
LogP4.52
Rot. Bonds4

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

4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine (PubChem CID 58971111) has the molecular formula C26H24N5+ and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine
PubChem CID58971111
Molecular FormulaC26H24N5+
Molecular Weight406.51 g/mol
Exact Mass406.20
IUPAC Name4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine
SMILESCC1=C(c2ccccc2)[n+]2ccccc2/C1=N\c1cnn(Cc2ccc(C)cc2)c1N
InChIInChI=1S/C26H23N5/c1-18-11-13-20(14-12-18)17-31-26(27)22(16-28-31)29-24-19(2)25(21-8-4-3-5-9-21)30-15-7-6-10-23(24)30/h3-16,27H,17H2,1-2H3/p+1
InChIKeyANMSBWNWGRCFPE-UHFFFAOYSA-O
XLogP4.52
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine?
The IUPAC name of 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine (CID 58971111) is 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine.
What is the SMILES notation for 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine?
The canonical SMILES for 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine is CC1=C(c2ccccc2)[n+]2ccccc2/C1=N\c1cnn(Cc2ccc(C)cc2)c1N.
What is the InChIKey of 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine?
The InChIKey is ANMSBWNWGRCFPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N5/c1-18-11-13-20(14-12-18)17-31-26(27)22(16-28-31)29-24-19(2)25(21-8-4-3-5-9-21)30-15-7-6-10-23(24)30/h3-16,27H,17H2,1-2H3/p+1.
What are the key properties of 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine?
4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine has a molecular weight of 406.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-phenylindolizin-4-ium-1-ylidene)amino]-1-[(4-methylphenyl)methyl]pyrazol-5-amine is sourced from PubChem (CID 58971111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).