2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde

C20H21ClFN5O2 — CID 87550364

IUPAC2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3cc4ccncc4n3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFN5O2/c1-13-10-25(18-8-19(29-2)15(21)7-16(18)22)5-6-26(13)20(12-28)27-11-14-3-4-23-9-17(14)24-27/h3-4,7-9,11-13,20H,5-6,10H2,1-2H3
InChIKeyJTDFVBJUKCKRRO-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde

2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde (PubChem CID 87550364) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde
PubChem CID87550364
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3cc4ccncc4n3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFN5O2/c1-13-10-25(18-8-19(29-2)15(21)7-16(18)22)5-6-26(13)20(12-28)27-11-14-3-4-23-9-17(14)24-27/h3-4,7-9,11-13,20H,5-6,10H2,1-2H3
InChIKeyJTDFVBJUKCKRRO-UHFFFAOYSA-N
XLogP3.14
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde?
The IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde (CID 87550364) is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde is COc1cc(N2CCN(C(C=O)n3cc4ccncc4n3)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde?
The InChIKey is JTDFVBJUKCKRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-13-10-25(18-8-19(29-2)15(21)7-16(18)22)5-6-26(13)20(12-28)27-11-14-3-4-23-9-17(14)24-27/h3-4,7-9,11-13,20H,5-6,10H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde?
2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde has a molecular weight of 417.87 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde is sourced from PubChem (CID 87550364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).