2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

C22H23BrClN5O2 — CID 87952017

IUPAC2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(N)c(Br)c3-c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C22H23BrClN5O2/c1-31-18-13-16(7-8-17(18)24)27-9-11-28(12-10-27)19(14-30)29-21(20(23)22(25)26-29)15-5-3-2-4-6-15/h2-8,13-14,19H,9-12H2,1H3,(H2,25,26)
InChIKeyDZQAXIOMCIKASY-UHFFFAOYSA-N
MW504.82 g/mol
LogP4.08
Rot. Bonds6

About 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87952017) has the molecular formula C22H23BrClN5O2 and a molecular weight of 504.82 g/mol. Its IUPAC name is 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
PubChem CID87952017
Molecular FormulaC22H23BrClN5O2
Molecular Weight504.82 g/mol
Exact Mass503.07
IUPAC Name2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(N)c(Br)c3-c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C22H23BrClN5O2/c1-31-18-13-16(7-8-17(18)24)27-9-11-28(12-10-27)19(14-30)29-21(20(23)22(25)26-29)15-5-3-2-4-6-15/h2-8,13-14,19H,9-12H2,1H3,(H2,25,26)
InChIKeyDZQAXIOMCIKASY-UHFFFAOYSA-N
XLogP4.08
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Chloro-3-methoxyphenyl)-piperazin-1-yl]-2-(4-bromo-3-phenyl-5-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070985
1-[1-[4-Chloro-3-(2,4-difluorophenyl)-5-methylpyrazol-1-yl]ethyl]-4-(4-chloro-3-methoxyphenyl)piperazine
CID 69002922
2-[4-(4-Bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87610093
2-[4-(4-Chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87610132
2-[4-Chloro-3-(2-fluorophenyl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87610406
2-[4-Chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87610415
2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87610479
2-[4-Chloro-5-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87610483
2-[4-Chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87610630
2-[4-(4-Chloro-3-methoxyphenyl)-2-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87610745
2-[4-Bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87610920
2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87610983

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87952017) is 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(N)c(Br)c3-c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is DZQAXIOMCIKASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN5O2/c1-31-18-13-16(7-8-17(18)24)27-9-11-28(12-10-27)19(14-30)29-21(20(23)22(25)26-29)15-5-3-2-4-6-15/h2-8,13-14,19H,9-12H2,1H3,(H2,25,26).
What are the key properties of 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 504.82 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87952017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).