[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride

C21H25Cl2N5O — CID 120740576

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2cnn(-c3cccnc3)c2)cc1.Cl.Cl
InChIInChI=1S/C21H23N5O.2ClH/c1-2-16-5-7-17(8-6-16)20-14-23-10-11-25(20)21(27)18-12-24-26(15-18)19-4-3-9-22-13-19;;/h3-9,12-13,15,20,23H,2,10-11,14H2,1H3;2*1H
InChIKeyVOVXXUARQZJTRO-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.46
Rot. Bonds4

About [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride

[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride (PubChem CID 120740576) has the molecular formula C21H25Cl2N5O and a molecular weight of 434.37 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
PubChem CID120740576
Molecular FormulaC21H25Cl2N5O
Molecular Weight434.37 g/mol
Exact Mass433.14
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2cnn(-c3cccnc3)c2)cc1.Cl.Cl
InChIInChI=1S/C21H23N5O.2ClH/c1-2-16-5-7-17(8-6-16)20-14-23-10-11-25(20)21(27)18-12-24-26(15-18)19-4-3-9-22-13-19;;/h3-9,12-13,15,20,23H,2,10-11,14H2,1H3;2*1H
InChIKeyVOVXXUARQZJTRO-UHFFFAOYSA-N
XLogP3.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylphenyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120741506
[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 120740889
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732506
(3-chloro-4-pyridinyl)-[2-(4-ethylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120740616
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732507
[2-(4-ethylphenyl)piperazin-1-yl]-(3-imidazol-1-ylphenyl)methanone
CID 120740821
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
[2-(4-ethylphenyl)piperazin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 120741073
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
[2-(4-ethylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120740518
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;dihydrochloride
CID 120758254

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride (CID 120740576) is [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride is CCc1ccc(C2CNCCN2C(=O)c2cnn(-c3cccnc3)c2)cc1.Cl.Cl.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
The InChIKey is VOVXXUARQZJTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.2ClH/c1-2-16-5-7-17(8-6-16)20-14-23-10-11-25(20)21(27)18-12-24-26(15-18)19-4-3-9-22-13-19;;/h3-9,12-13,15,20,23H,2,10-11,14H2,1H3;2*1H.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
[2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(1-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120740576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).