2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone

C21H20N4O — CID 24953575

IUPAC2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone
SMILESCc1nn(CC(=O)c2ccccc2)c(C)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C21H20N4O/c1-14-19(11-17-12-23-21-18(17)9-6-10-22-21)15(2)25(24-14)13-20(26)16-7-4-3-5-8-16/h3-10,12H,11,13H2,1-2H3,(H,22,23)
InChIKeyJAPKNEPEIJCQPP-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.85
Rot. Bonds5

About 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone

2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone (PubChem CID 24953575) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone
PubChem CID24953575
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone
SMILESCc1nn(CC(=O)c2ccccc2)c(C)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C21H20N4O/c1-14-19(11-17-12-23-21-18(17)9-6-10-22-21)15(2)25(24-14)13-20(26)16-7-4-3-5-8-16/h3-10,12H,11,13H2,1-2H3,(H,22,23)
InChIKeyJAPKNEPEIJCQPP-UHFFFAOYSA-N
XLogP3.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone (CID 24953575) is 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone is Cc1nn(CC(=O)c2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.
What is the InChIKey of 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone?
The InChIKey is JAPKNEPEIJCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14-19(11-17-12-23-21-18(17)9-6-10-22-21)15(2)25(24-14)13-20(26)16-7-4-3-5-8-16/h3-10,12H,11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone?
2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone has a molecular weight of 344.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 24953575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).