1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone

C22H22ClN5O3 — CID 142912463

IUPAC1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(N=O)cc3O)CC2)cc1
InChIInChI=1S/C22H22ClN5O3/c1-14(29)16-4-2-15(3-5-16)13-27-6-8-28(9-7-27)20-12-24-25-22(20)17-10-18(23)19(26-31)11-21(17)30/h2-5,10-12,30H,6-9,13H2,1H3,(H,24,25)
InChIKeyIOKGMULDKHEKJQ-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.36
Rot. Bonds6

About 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone

1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 142912463) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone
PubChem CID142912463
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(N=O)cc3O)CC2)cc1
InChIInChI=1S/C22H22ClN5O3/c1-14(29)16-4-2-15(3-5-16)13-27-6-8-28(9-7-27)20-12-24-25-22(20)17-10-18(23)19(26-31)11-21(17)30/h2-5,10-12,30H,6-9,13H2,1H3,(H,24,25)
InChIKeyIOKGMULDKHEKJQ-UHFFFAOYSA-N
XLogP4.36
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379354
methyl 4-[4-[5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]piperazine-1-carbonyl]benzoate
CID 135430355
4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-2-chloro-5-hydroxyphenolate
CID 135500044
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
CID 90823093
4-[4-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-1H-pyrazol-5-yl]-6-chlorobenzene-1,3-diol
CID 135500045
1-[4-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1376472
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethanone
CID 159274096
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]benzamide
CID 25329756
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone (CID 142912463) is 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(N=O)cc3O)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is IOKGMULDKHEKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14(29)16-4-2-15(3-5-16)13-27-6-8-28(9-7-27)20-12-24-25-22(20)17-10-18(23)19(26-31)11-21(17)30/h2-5,10-12,30H,6-9,13H2,1H3,(H,24,25).
What are the key properties of 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone?
1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 439.90 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[5-(5-chloro-2-hydroxy-4-nitrosophenyl)-1H-pyrazol-4-yl]piperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 142912463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).