3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one

C23H28N5O+ — CID 9255518

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C23H27N5O/c1-18-22(19(2)28(25-18)21-6-4-3-5-7-21)8-9-23(29)27-16-14-26(15-17-27)20-10-12-24-13-11-20/h3-7,10-13H,8-9,14-17H2,1-2H3/p+1
InChIKeyRNZYZLFKOZQPGT-UHFFFAOYSA-O
MW390.51 g/mol
LogP2.58
Rot. Bonds5

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 9255518) has the molecular formula C23H28N5O+ and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
PubChem CID9255518
Molecular FormulaC23H28N5O+
Molecular Weight390.51 g/mol
Exact Mass390.23
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C23H27N5O/c1-18-22(19(2)28(25-18)21-6-4-3-5-7-21)8-9-23(29)27-16-14-26(15-17-27)20-10-12-24-13-11-20/h3-7,10-13H,8-9,14-17H2,1-2H3/p+1
InChIKeyRNZYZLFKOZQPGT-UHFFFAOYSA-O
XLogP2.58
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9254485
2-[3,5-dimethyl-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135885880
3-[1-[6-(dimethylamino)pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 53069654
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 43057713
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CID 90506606
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9032613
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one (CID 9255518) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one is Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is RNZYZLFKOZQPGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O/c1-18-22(19(2)28(25-18)21-6-4-3-5-7-21)8-9-23(29)27-16-14-26(15-17-27)20-10-12-24-13-11-20/h3-7,10-13H,8-9,14-17H2,1-2H3/p+1.
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 390.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9255518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).