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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Related Compounds

3-(2-ethylpyrimidin-5-yl)-N,4-dimethyl-1-phenylpyrazol-5-amine
CID 142337220
formamide;[4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]methanol
CID 145228703
N,4-dimethyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-amine;formaldehyde
CID 145228684
3-methanimidoyl-N-methyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridin-2-amine
CID 145228930
N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
CID 126735923
4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
CID 145228971
acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane
CID 145228676
[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 139318982
[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine
CID 145229033
N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide
CID 145228633
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
acetylene;1,2-difluorobenzene;N-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide;methoxymethane;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde
CID 145228628

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).