1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione

C23H31N5O2 — CID 86958295

IUPAC1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C23H31N5O2/c1-17-21(18(2)28(24-17)19-8-5-4-6-9-19)22(29)23(30)27-14-12-26(13-15-27)20-10-7-11-25(3)16-20/h4-6,8-9,20H,7,10-16H2,1-3H3
InChIKeyDSBPENLIQVJYJN-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.91
Rot. Bonds4

About 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 86958295) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID86958295
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C23H31N5O2/c1-17-21(18(2)28(24-17)19-8-5-4-6-9-19)22(29)23(30)27-14-12-26(13-15-27)20-10-7-11-25(3)16-20/h4-6,8-9,20H,7,10-16H2,1-3H3
InChIKeyDSBPENLIQVJYJN-UHFFFAOYSA-N
XLogP1.91
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958432
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 51260305
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-propylpiperidine-3-carboxamide
CID 49401979
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 45237197
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692259
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 55806135
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779183
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252296
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538582

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione (CID 86958295) is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(C2CCCN(C)C2)CC1.
What is the InChIKey of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is DSBPENLIQVJYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17-21(18(2)28(24-17)19-8-5-4-6-9-19)22(29)23(30)27-14-12-26(13-15-27)20-10-7-11-25(3)16-20/h4-6,8-9,20H,7,10-16H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione?
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 409.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 86958295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).