2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C20H29N5O3 — CID 72867223

IUPAC2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)C(N)c3c(C)n[nH]c3C)CC2)c1
InChIInChI=1S/C20H29N5O3/c1-13-18(14(2)23-22-13)19(21)20(26)25-9-7-24(8-10-25)12-15-11-16(27-3)5-6-17(15)28-4/h5-6,11,19H,7-10,12,21H2,1-4H3,(H,22,23)
InChIKeyZRVTXCQCHSLFNY-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.39
Rot. Bonds6

About 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 72867223) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID72867223
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)C(N)c3c(C)n[nH]c3C)CC2)c1
InChIInChI=1S/C20H29N5O3/c1-13-18(14(2)23-22-13)19(21)20(26)25-9-7-24(8-10-25)12-15-11-16(27-3)5-6-17(15)28-4/h5-6,11,19H,7-10,12,21H2,1-4H3,(H,22,23)
InChIKeyZRVTXCQCHSLFNY-UHFFFAOYSA-N
XLogP1.39
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
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[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
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CID 37280547
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CID 52892945
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946117
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 72867223) is 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is COc1ccc(OC)c(CN2CCN(C(=O)C(N)c3c(C)n[nH]c3C)CC2)c1.
What is the InChIKey of 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is ZRVTXCQCHSLFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-18(14(2)23-22-13)19(21)20(26)25-9-7-24(8-10-25)12-15-11-16(27-3)5-6-17(15)28-4/h5-6,11,19H,7-10,12,21H2,1-4H3,(H,22,23).
What are the key properties of 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 387.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 72867223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).