1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone

C21H27N5O — CID 78318676

IUPAC1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2C(C)C)CC1
InChIInChI=1S/C21H27N5O/c1-13(2)26-20(16-5-7-25(8-6-16)15(4)27)10-19(24-26)17-9-18-14(3)11-22-21(18)23-12-17/h9-13,16H,5-8H2,1-4H3,(H,22,23)
InChIKeyRVHTWBKIKVJXHV-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.04
Rot. Bonds3

About 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 78318676) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID78318676
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2C(C)C)CC1
InChIInChI=1S/C21H27N5O/c1-13(2)26-20(16-5-7-25(8-6-16)15(4)27)10-19(24-26)17-9-18-14(3)11-22-21(18)23-12-17/h9-13,16H,5-8H2,1-4H3,(H,22,23)
InChIKeyRVHTWBKIKVJXHV-UHFFFAOYSA-N
XLogP4.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone (CID 78318676) is 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2C(C)C)CC1.
What is the InChIKey of 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is RVHTWBKIKVJXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13(2)26-20(16-5-7-25(8-6-16)15(4)27)10-19(24-26)17-9-18-14(3)11-22-21(18)23-12-17/h9-13,16H,5-8H2,1-4H3,(H,22,23).
What are the key properties of 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 365.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 78318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).