3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

C18H21N5O — CID 46955300

IUPAC3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCC1c1cc2cccnc2[nH]1
InChIInChI=1S/C18H21N5O/c1-13-6-9-20-23(13)11-7-17(24)22-10-3-5-16(22)15-12-14-4-2-8-19-18(14)21-15/h2,4,6,8-9,12,16H,3,5,7,10-11H2,1H3,(H,19,21)
InChIKeyLYQLWNATQHSBOZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.82
Rot. Bonds4

About 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 46955300) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID46955300
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCCC1c1cc2cccnc2[nH]1
InChIInChI=1S/C18H21N5O/c1-13-6-9-20-23(13)11-7-17(24)22-10-3-5-16(22)15-12-14-4-2-8-19-18(14)21-15/h2,4,6,8-9,12,16H,3,5,7,10-11H2,1H3,(H,19,21)
InChIKeyLYQLWNATQHSBOZ-UHFFFAOYSA-N
XLogP2.82
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one (CID 46955300) is 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccnn1CCC(=O)N1CCCC1c1cc2cccnc2[nH]1.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LYQLWNATQHSBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-6-9-20-23(13)11-7-17(24)22-10-3-5-16(22)15-12-14-4-2-8-19-18(14)21-15/h2,4,6,8-9,12,16H,3,5,7,10-11H2,1H3,(H,19,21).
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 323.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 46955300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).