5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde

C23H28N4O2 — CID 144735935

IUPAC5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde
SMILESCNCCC(C)(C)n1nc(-c2ccc(Oc3ccccc3)cc2)c(C=O)c1NC
InChIInChI=1S/C23H28N4O2/c1-23(2,14-15-24-3)27-22(25-4)20(16-28)21(26-27)17-10-12-19(13-11-17)29-18-8-6-5-7-9-18/h5-13,16,24-25H,14-15H2,1-4H3
InChIKeyVQNAWRRZCRZGHL-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.54
Rot. Bonds9

About 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde

5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 144735935) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID144735935
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde
SMILESCNCCC(C)(C)n1nc(-c2ccc(Oc3ccccc3)cc2)c(C=O)c1NC
InChIInChI=1S/C23H28N4O2/c1-23(2,14-15-24-3)27-22(25-4)20(16-28)21(26-27)17-10-12-19(13-11-17)29-18-8-6-5-7-9-18/h5-13,16,24-25H,14-15H2,1-4H3
InChIKeyVQNAWRRZCRZGHL-UHFFFAOYSA-N
XLogP4.54
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde (CID 144735935) is 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde is CNCCC(C)(C)n1nc(-c2ccc(Oc3ccccc3)cc2)c(C=O)c1NC.
What is the InChIKey of 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is VQNAWRRZCRZGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-23(2,14-15-24-3)27-22(25-4)20(16-28)21(26-27)17-10-12-19(13-11-17)29-18-8-6-5-7-9-18/h5-13,16,24-25H,14-15H2,1-4H3.
What are the key properties of 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde?
5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 392.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 144735935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).