3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

C27H34N6O2 — CID 129459345

IUPAC3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CCN2C)c1
InChIInChI=1S/C27H34N6O2/c1-19-26(20(2)33(30-19)16-21-9-6-5-7-10-21)29-25(34)18-32-14-13-31(4)24(17-32)22-11-8-12-23(15-22)27(35)28-3/h5-12,15,24H,13-14,16-18H2,1-4H3,(H,28,35)(H,29,34)/t24-/m0/s1
InChIKeyXCAQTTOQAOUAIZ-DEOSSOPVSA-N
MW474.61 g/mol
LogP2.84
Rot. Bonds7

About 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (PubChem CID 129459345) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
PubChem CID129459345
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CCN2C)c1
InChIInChI=1S/C27H34N6O2/c1-19-26(20(2)33(30-19)16-21-9-6-5-7-10-21)29-25(34)18-32-14-13-31(4)24(17-32)22-11-8-12-23(15-22)27(35)28-3/h5-12,15,24H,13-14,16-18H2,1-4H3,(H,28,35)(H,29,34)/t24-/m0/s1
InChIKeyXCAQTTOQAOUAIZ-DEOSSOPVSA-N
XLogP2.84
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 95826819
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CID 125007656
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N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(4-methylbenzoyl)benzamide
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N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (CID 129459345) is 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CCN2C)c1.
What is the InChIKey of 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The InChIKey is XCAQTTOQAOUAIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-19-26(20(2)33(30-19)16-21-9-6-5-7-10-21)29-25(34)18-32-14-13-31(4)24(17-32)22-11-8-12-23(15-22)27(35)28-3/h5-12,15,24H,13-14,16-18H2,1-4H3,(H,28,35)(H,29,34)/t24-/m0/s1.
What are the key properties of 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide has a molecular weight of 474.61 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 129459345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).