(2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H25N5O2 — CID 58065959

IUPAC(2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1cc(C(=O)c2c[nH]c3ncc(Cc4ccc(N5CCOCC5)cc4)cc23)n(C)n1
InChIInChI=1S/C24H25N5O2/c1-16-11-22(28(2)27-16)23(30)21-15-26-24-20(21)13-18(14-25-24)12-17-3-5-19(6-4-17)29-7-9-31-10-8-29/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,25,26)
InChIKeyMEDMBOWZYRZPLV-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.26
Rot. Bonds5

About (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 58065959) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID58065959
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCc1cc(C(=O)c2c[nH]c3ncc(Cc4ccc(N5CCOCC5)cc4)cc23)n(C)n1
InChIInChI=1S/C24H25N5O2/c1-16-11-22(28(2)27-16)23(30)21-15-26-24-20(21)13-18(14-25-24)12-17-3-5-19(6-4-17)29-7-9-31-10-8-29/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,25,26)
InChIKeyMEDMBOWZYRZPLV-UHFFFAOYSA-N
XLogP3.26
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 58065959) is (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1cc(C(=O)c2c[nH]c3ncc(Cc4ccc(N5CCOCC5)cc4)cc23)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is MEDMBOWZYRZPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-16-11-22(28(2)27-16)23(30)21-15-26-24-20(21)13-18(14-25-24)12-17-3-5-19(6-4-17)29-7-9-31-10-8-29/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,25,26).
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 415.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[5-[(4-morpholin-4-ylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 58065959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).