2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde

C16H16ClF3N8O — CID 87951805

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C16H16ClF3N8O/c1-9-11(17)13(16(18,19)20)25-28(9)10(6-29)26-2-4-27(5-3-26)15-12-14(22-7-21-12)23-8-24-15/h6-8,10H,2-5H2,1H3,(H,21,22,23,24)
InChIKeyPZRSVCRPOICSCV-UHFFFAOYSA-N
MW428.81 g/mol
LogP2.05
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde (PubChem CID 87951805) has the molecular formula C16H16ClF3N8O and a molecular weight of 428.81 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
PubChem CID87951805
Molecular FormulaC16H16ClF3N8O
Molecular Weight428.81 g/mol
Exact Mass428.11
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C16H16ClF3N8O/c1-9-11(17)13(16(18,19)20)25-28(9)10(6-29)26-2-4-27(5-3-26)15-12-14(22-7-21-12)23-8-24-15/h6-8,10H,2-5H2,1H3,(H,21,22,23,24)
InChIKeyPZRSVCRPOICSCV-UHFFFAOYSA-N
XLogP2.05
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde (CID 87951805) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde is Cc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde?
The InChIKey is PZRSVCRPOICSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N8O/c1-9-11(17)13(16(18,19)20)25-28(9)10(6-29)26-2-4-27(5-3-26)15-12-14(22-7-21-12)23-8-24-15/h6-8,10H,2-5H2,1H3,(H,21,22,23,24).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde has a molecular weight of 428.81 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87951805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).