[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C25H30N4O — CID 97458548

IUPAC[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cc(C)n(C)n3)CC2)c1
InChIInChI=1S/C25H30N4O/c1-18-10-11-19(2)22(16-18)24(21-8-6-5-7-9-21)28-12-14-29(15-13-28)25(30)23-17-20(3)27(4)26-23/h5-11,16-17,24H,12-15H2,1-4H3/t24-/m0/s1
InChIKeyIWELUDVCTFXHBD-DEOSSOPVSA-N
MW402.54 g/mol
LogP3.89
Rot. Bonds4

About [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 97458548) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID97458548
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cc(C)n(C)n3)CC2)c1
InChIInChI=1S/C25H30N4O/c1-18-10-11-19(2)22(16-18)24(21-8-6-5-7-9-21)28-12-14-29(15-13-28)25(30)23-17-20(3)27(4)26-23/h5-11,16-17,24H,12-15H2,1-4H3/t24-/m0/s1
InChIKeyIWELUDVCTFXHBD-DEOSSOPVSA-N
XLogP3.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91938721
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 97458570
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138808079
1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95756685
(1,5-dimethylpyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44757097
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 92771291

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 97458548) is [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cc(C)n(C)n3)CC2)c1.
What is the InChIKey of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is IWELUDVCTFXHBD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18-10-11-19(2)22(16-18)24(21-8-6-5-7-9-21)28-12-14-29(15-13-28)25(30)23-17-20(3)27(4)26-23/h5-11,16-17,24H,12-15H2,1-4H3/t24-/m0/s1.
What are the key properties of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 402.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 97458548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).