1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide

C22H28N4O3 — CID 49401979

IUPAC1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(C(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)C1
InChIInChI=1S/C22H28N4O3/c1-4-12-23-21(28)17-9-8-13-25(14-17)22(29)20(27)19-15(2)24-26(16(19)3)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3,(H,23,28)
InChIKeyPBDDJEDHSSZAJT-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.44
Rot. Bonds6

About 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide

1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide (PubChem CID 49401979) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
PubChem CID49401979
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(C(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)C1
InChIInChI=1S/C22H28N4O3/c1-4-12-23-21(28)17-9-8-13-25(14-17)22(29)20(27)19-15(2)24-26(16(19)3)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3,(H,23,28)
InChIKeyPBDDJEDHSSZAJT-UHFFFAOYSA-N
XLogP2.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779183
N-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110717356
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 86958295
1-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871295
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 24549009
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692259
N-cycloheptyl-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9268507
N-[2-(diethylamino)ethyl]-1-(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 20892763
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
N-(2-aminoethyl)-1-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 119480197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide (CID 49401979) is 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)C1CCCN(C(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)C1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide?
The InChIKey is PBDDJEDHSSZAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-12-23-21(28)17-9-8-13-25(14-17)22(29)20(27)19-15(2)24-26(16(19)3)18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-14H2,1-3H3,(H,23,28).
What are the key properties of 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide?
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 49401979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).