2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone

C24H29N6O+ — CID 159951013

IUPAC2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
SMILESCc1[nH][n+](C2CCCCC2)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2[nH]1
InChIInChI=1S/C24H28N6O/c1-14-15(2)27-28-23(14)22(31)10-17-9-18-11-21(26-24(18)25-12-17)20-13-30(29-16(20)3)19-7-5-4-6-8-19/h9,11-13,19H,4-8,10H2,1-3H3,(H2,25,26,27,28,31)/p+1
InChIKeyBATIJYHZXSZVIX-UHFFFAOYSA-O
MW417.54 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone

2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone (PubChem CID 159951013) has the molecular formula C24H29N6O+ and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
PubChem CID159951013
Molecular FormulaC24H29N6O+
Molecular Weight417.54 g/mol
Exact Mass417.24
IUPAC Name2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
SMILESCc1[nH][n+](C2CCCCC2)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2[nH]1
InChIInChI=1S/C24H28N6O/c1-14-15(2)27-28-23(14)22(31)10-17-9-18-11-21(26-24(18)25-12-17)20-13-30(29-16(20)3)19-7-5-4-6-8-19/h9,11-13,19H,4-8,10H2,1-3H3,(H2,25,26,27,28,31)/p+1
InChIKeyBATIJYHZXSZVIX-UHFFFAOYSA-O
XLogP4.42
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The IUPAC name of 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone (CID 159951013) is 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The canonical SMILES for 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone is Cc1[nH][n+](C2CCCCC2)cc1-c1cc2cc(CC(=O)c3n[nH]c(C)c3C)cnc2[nH]1.
What is the InChIKey of 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
The InChIKey is BATIJYHZXSZVIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6O/c1-14-15(2)27-28-23(14)22(31)10-17-9-18-11-21(26-24(18)25-12-17)20-13-30(29-16(20)3)19-7-5-4-6-8-19/h9,11-13,19H,4-8,10H2,1-3H3,(H2,25,26,27,28,31)/p+1.
What are the key properties of 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone?
2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 417.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclohexyl-5-methyl-1H-pyrazol-2-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 159951013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).