2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde

C23H24N4O3 — CID 87815436

IUPAC2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cccc(N2CCN(C(C=O)n3ncc4c3-c3ccccc3OC4)CC2)c1
InChIInChI=1S/C23H24N4O3/c1-29-19-6-4-5-18(13-19)25-9-11-26(12-10-25)22(15-28)27-23-17(14-24-27)16-30-21-8-3-2-7-20(21)23/h2-8,13-15,22H,9-12,16H2,1H3
InChIKeyDRJMNSRLWHQDHC-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.97
Rot. Bonds5

About 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde

2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87815436) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde
PubChem CID87815436
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cccc(N2CCN(C(C=O)n3ncc4c3-c3ccccc3OC4)CC2)c1
InChIInChI=1S/C23H24N4O3/c1-29-19-6-4-5-18(13-19)25-9-11-26(12-10-25)22(15-28)27-23-17(14-24-27)16-30-21-8-3-2-7-20(21)23/h2-8,13-15,22H,9-12,16H2,1H3
InChIKeyDRJMNSRLWHQDHC-UHFFFAOYSA-N
XLogP2.97
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 20880156
1-(2-chloroethenyl)-4-(3-methoxyphenyl)piperazine
CID 174430054
2-methoxy-6H-benzo[c]chromene
CID 10798586
4-[4-(3-methoxyphenyl)piperazin-1-yl]pentan-2-one
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1-[2-(4-methoxy-6H-benzo[c]chromen-1-yl)ethyl]-4-(3-methoxyphenyl)piperazine
CID 139609526
1-iodo-4-(3-methoxyphenyl)piperazine
CID 142256394
2-[(1S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 94176715
1-(3-methoxyphenyl)azepane
CID 57276431
1,3-dimethoxybenzene;ethane;1-methyl-4-phenylpiperazine
CID 171522133
1-(3-methoxyphenyl)-4,5-dihydroimidazole-2-carbaldehyde
CID 174908697
2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87952017

Frequently Asked Questions

What is the IUPAC name of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87815436) is 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1cccc(N2CCN(C(C=O)n3ncc4c3-c3ccccc3OC4)CC2)c1.
What is the InChIKey of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is DRJMNSRLWHQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-29-19-6-4-5-18(13-19)25-9-11-26(12-10-25)22(15-28)27-23-17(14-24-27)16-30-21-8-3-2-7-20(21)23/h2-8,13-15,22H,9-12,16H2,1H3.
What are the key properties of 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 404.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-chromeno[3,4-d]pyrazol-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87815436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).