2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde

C25H29N5O4 — CID 86299037

IUPAC2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde
SMILESCN(C)CCC(=O)c1cccc(OCc2cccnc2-c2ccnn2C(=O)CN(C)C)c1C=O
InChIInChI=1S/C25H29N5O4/c1-28(2)14-11-22(32)19-8-5-9-23(20(19)16-31)34-17-18-7-6-12-26-25(18)21-10-13-27-30(21)24(33)15-29(3)4/h5-10,12-13,16H,11,14-15,17H2,1-4H3
InChIKeyTUXIUJWFGGLZBM-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.67
Rot. Bonds11

About 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde

2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde (PubChem CID 86299037) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde.

Molecular Properties

Compound Name2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde
PubChem CID86299037
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde
SMILESCN(C)CCC(=O)c1cccc(OCc2cccnc2-c2ccnn2C(=O)CN(C)C)c1C=O
InChIInChI=1S/C25H29N5O4/c1-28(2)14-11-22(32)19-8-5-9-23(20(19)16-31)34-17-18-7-6-12-26-25(18)21-10-13-27-30(21)24(33)15-29(3)4/h5-10,12-13,16H,11,14-15,17H2,1-4H3
InChIKeyTUXIUJWFGGLZBM-UHFFFAOYSA-N
XLogP2.67
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde?
The IUPAC name of 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde (CID 86299037) is 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde.
What is the SMILES notation for 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde?
The canonical SMILES for 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde is CN(C)CCC(=O)c1cccc(OCc2cccnc2-c2ccnn2C(=O)CN(C)C)c1C=O.
What is the InChIKey of 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde?
The InChIKey is TUXIUJWFGGLZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-28(2)14-11-22(32)19-8-5-9-23(20(19)16-31)34-17-18-7-6-12-26-25(18)21-10-13-27-30(21)24(33)15-29(3)4/h5-10,12-13,16H,11,14-15,17H2,1-4H3.
What are the key properties of 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde?
2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde has a molecular weight of 463.54 g/mol, XLogP of 2.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-6-[3-(dimethylamino)propanoyl]benzaldehyde is sourced from PubChem (CID 86299037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).