carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate

C24H26N6O4 — CID 90743146

IUPACcarbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccnc(C(=O)OC(N)=O)c3)CC2)n1
InChIInChI=1S/C24H26N6O4/c1-16-13-17(2)30(27-16)15-22(31)29-11-9-28(10-12-29)21-6-4-3-5-19(21)18-7-8-26-20(14-18)23(32)34-24(25)33/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,33)
InChIKeyHVWLNSGFLAWEGQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.15
Rot. Bonds5

About carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate

carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate (PubChem CID 90743146) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate
PubChem CID90743146
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Namecarbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccnc(C(=O)OC(N)=O)c3)CC2)n1
InChIInChI=1S/C24H26N6O4/c1-16-13-17(2)30(27-16)15-22(31)29-11-9-28(10-12-29)21-6-4-3-5-19(21)18-7-8-26-20(14-18)23(32)34-24(25)33/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,33)
InChIKeyHVWLNSGFLAWEGQ-UHFFFAOYSA-N
XLogP2.15
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(4-ethoxyphenyl)phenyl]piperazin-1-yl]ethanone
CID 59564501
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(2-ethoxypyrimidin-5-yl)phenyl]piperazin-1-yl]ethanone
CID 59564527
1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 91567556
5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-1H-pyridin-2-one
CID 70833974
N-[5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]propanamide
CID 90309892
1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 68762857
N-[4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]phenyl]acetamide
CID 59564405
3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide
CID 59564347
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
CID 91199354
1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 59564464
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59564554
1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 59564376

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate (CID 90743146) is carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccnc(C(=O)OC(N)=O)c3)CC2)n1.
What is the InChIKey of carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate?
The InChIKey is HVWLNSGFLAWEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-16-13-17(2)30(27-16)15-22(31)29-11-9-28(10-12-29)21-6-4-3-5-19(21)18-7-8-26-20(14-18)23(32)34-24(25)33/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,33).
What are the key properties of carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate?
carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 90743146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).