(dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate

C24H27N5O5 — CID 86298981

IUPAC(dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate
SMILESCN(C)COC(=O)c1cccc(OCc2cccnc2-c2ccnn2C(=O)CN(C)C)c1C=O
InChIInChI=1S/C24H27N5O5/c1-27(2)13-22(31)29-20(10-12-26-29)23-17(7-6-11-25-23)15-33-21-9-5-8-18(19(21)14-30)24(32)34-16-28(3)4/h5-12,14H,13,15-16H2,1-4H3
InChIKeyGWAAKTZWOMMKTR-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.21
Rot. Bonds10

About (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate

(dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate (PubChem CID 86298981) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate.

Molecular Properties

Compound Name(dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate
PubChem CID86298981
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name(dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate
SMILESCN(C)COC(=O)c1cccc(OCc2cccnc2-c2ccnn2C(=O)CN(C)C)c1C=O
InChIInChI=1S/C24H27N5O5/c1-27(2)13-22(31)29-20(10-12-26-29)23-17(7-6-11-25-23)15-33-21-9-5-8-18(19(21)14-30)24(32)34-16-28(3)4/h5-12,14H,13,15-16H2,1-4H3
InChIKeyGWAAKTZWOMMKTR-UHFFFAOYSA-N
XLogP2.21
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate?
The IUPAC name of (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate (CID 86298981) is (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate.
What is the SMILES notation for (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate?
The canonical SMILES for (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate is CN(C)COC(=O)c1cccc(OCc2cccnc2-c2ccnn2C(=O)CN(C)C)c1C=O.
What is the InChIKey of (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate?
The InChIKey is GWAAKTZWOMMKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-27(2)13-22(31)29-20(10-12-26-29)23-17(7-6-11-25-23)15-33-21-9-5-8-18(19(21)14-30)24(32)34-16-28(3)4/h5-12,14H,13,15-16H2,1-4H3.
What are the key properties of (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate?
(dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate has a molecular weight of 465.51 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 3-[[2-[2-[2-(dimethylamino)acetyl]pyrazol-3-yl]-3-pyridinyl]methoxy]-2-formylbenzoate is sourced from PubChem (CID 86298981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).