4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile

C24H23N8O+ — CID 156598273

IUPAC4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile
SMILESCc1cc(-c2c(C)nn(C)c2C#N)ccc1-c1nnc(N(C)Cc2ccc3[nH]cc[n+]3c2)o1
InChIInChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3/p+1
InChIKeyLOJVVUQLHLHRMD-UHFFFAOYSA-O
MW439.50 g/mol
LogP3.33
Rot. Bonds5

About 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile

4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile (PubChem CID 156598273) has the molecular formula C24H23N8O+ and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile
PubChem CID156598273
Molecular FormulaC24H23N8O+
Molecular Weight439.50 g/mol
Exact Mass439.20
IUPAC Name4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile
SMILESCc1cc(-c2c(C)nn(C)c2C#N)ccc1-c1nnc(N(C)Cc2ccc3[nH]cc[n+]3c2)o1
InChIInChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3/p+1
InChIKeyLOJVVUQLHLHRMD-UHFFFAOYSA-O
XLogP3.33
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile (CID 156598273) is 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile is Cc1cc(-c2c(C)nn(C)c2C#N)ccc1-c1nnc(N(C)Cc2ccc3[nH]cc[n+]3c2)o1.
What is the InChIKey of 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile?
The InChIKey is LOJVVUQLHLHRMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3/p+1.
What are the key properties of 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile?
4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile has a molecular weight of 439.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[1H-imidazo[1,2-a]pyridin-4-ium-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methylphenyl]-1,3-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 156598273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).