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

C26H23ClN5O+ — CID 69196776

IUPAC1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine
SMILESCOc1ccc(C2=C(C)/C(=N/c3cnn(Cc4cccc(Cl)c4)c3N)c3cccc[n+]32)cc1
InChIInChI=1S/C26H22ClN5O/c1-17-24(30-22-15-29-32(26(22)28)16-18-6-5-7-20(27)14-18)23-8-3-4-13-31(23)25(17)19-9-11-21(33-2)12-10-19/h3-15,28H,16H2,1-2H3/p+1
InChIKeyDUXDPLGZXYKQBF-UHFFFAOYSA-O
MW456.96 g/mol
LogP4.88
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine (PubChem CID 69196776) has the molecular formula C26H23ClN5O+ and a molecular weight of 456.96 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine
PubChem CID69196776
Molecular FormulaC26H23ClN5O+
Molecular Weight456.96 g/mol
Exact Mass456.16
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine
SMILESCOc1ccc(C2=C(C)/C(=N/c3cnn(Cc4cccc(Cl)c4)c3N)c3cccc[n+]32)cc1
InChIInChI=1S/C26H22ClN5O/c1-17-24(30-22-15-29-32(26(22)28)16-18-6-5-7-20(27)14-18)23-8-3-4-13-31(23)25(17)19-9-11-21(33-2)12-10-19/h3-15,28H,16H2,1-2H3/p+1
InChIKeyDUXDPLGZXYKQBF-UHFFFAOYSA-O
XLogP4.88
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine (CID 69196776) is 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine is COc1ccc(C2=C(C)/C(=N/c3cnn(Cc4cccc(Cl)c4)c3N)c3cccc[n+]32)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
The InChIKey is DUXDPLGZXYKQBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22ClN5O/c1-17-24(30-22-15-29-32(26(22)28)16-18-6-5-7-20(27)14-18)23-8-3-4-13-31(23)25(17)19-9-11-21(33-2)12-10-19/h3-15,28H,16H2,1-2H3/p+1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine?
1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine has a molecular weight of 456.96 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[[3-(4-methoxyphenyl)-2-methylindolizin-4-ium-1-ylidene]amino]pyrazol-5-amine is sourced from PubChem (CID 69196776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).