3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine

C22H28N6O — CID 145228401

IUPAC3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine
SMILESC=CN.CNc1c(C)c(-c2cnc(C=O)c(CN(C)C)c2)nn1-c1ccccc1
InChIInChI=1S/C20H23N5O.C2H5N/c1-14-19(15-10-16(12-24(3)4)18(13-26)22-11-15)23-25(20(14)21-2)17-8-6-5-7-9-17;1-2-3/h5-11,13,21H,12H2,1-4H3;2H,1,3H2
InChIKeyVMJQJJPBRBIXJL-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.25
Rot. Bonds6

About 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine

3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine (PubChem CID 145228401) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine
PubChem CID145228401
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine
SMILESC=CN.CNc1c(C)c(-c2cnc(C=O)c(CN(C)C)c2)nn1-c1ccccc1
InChIInChI=1S/C20H23N5O.C2H5N/c1-14-19(15-10-16(12-24(3)4)18(13-26)22-11-15)23-25(20(14)21-2)17-8-6-5-7-9-17;1-2-3/h5-11,13,21H,12H2,1-4H3;2H,1,3H2
InChIKeyVMJQJJPBRBIXJL-UHFFFAOYSA-N
XLogP3.25
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine?
The IUPAC name of 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine (CID 145228401) is 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine.
What is the SMILES notation for 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine?
The canonical SMILES for 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine is C=CN.CNc1c(C)c(-c2cnc(C=O)c(CN(C)C)c2)nn1-c1ccccc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine?
The InChIKey is VMJQJJPBRBIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.C2H5N/c1-14-19(15-10-16(12-24(3)4)18(13-26)22-11-15)23-25(20(14)21-2)17-8-6-5-7-9-17;1-2-3/h5-11,13,21H,12H2,1-4H3;2H,1,3H2.
What are the key properties of 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine?
3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine has a molecular weight of 392.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde;ethenamine is sourced from PubChem (CID 145228401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).