5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde

C10H5ClF2N6O — CID 62881906

IUPAC5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)nn(-c2ncnc3nc[nH]c23)c1Cl
InChIInChI=1S/C10H5ClF2N6O/c11-7-4(1-20)5(8(12)13)18-19(7)10-6-9(15-2-14-6)16-3-17-10/h1-3,8H,(H,14,15,16,17)
InChIKeyUMVWLGUNGBATTN-UHFFFAOYSA-N
MW298.64 g/mol
LogP1.94
Rot. Bonds3

About 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde

5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde (PubChem CID 62881906) has the molecular formula C10H5ClF2N6O and a molecular weight of 298.64 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde
PubChem CID62881906
Molecular FormulaC10H5ClF2N6O
Molecular Weight298.64 g/mol
Exact Mass298.02
IUPAC Name5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)nn(-c2ncnc3nc[nH]c23)c1Cl
InChIInChI=1S/C10H5ClF2N6O/c11-7-4(1-20)5(8(12)13)18-19(7)10-6-9(15-2-14-6)16-3-17-10/h1-3,8H,(H,14,15,16,17)
InChIKeyUMVWLGUNGBATTN-UHFFFAOYSA-N
XLogP1.94
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methyl-1-(7H-purin-6-yl)pyrazole-4-carboxylic acid
CID 55207679
5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde
CID 79822392
1-(5-bromo-2-pyridinyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 65347510
5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile
CID 63790400
5-chloro-1-(2,4-dichlorophenyl)-3-(difluoromethyl)pyrazole-4-carbaldehyde
CID 62879687
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
5-methyl-1-(7H-purin-6-yl)-1,2,4-triazol-3-amine
CID 79521441
5-methyl-1-(7H-purin-6-yl)pyrazol-3-amine
CID 62677725
4-chloro-2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidine-5-carbaldehyde
CID 80726670
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine
CID 5359277
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(7H-purin-6-yl)piperazin-1-yl]acetaldehyde
CID 87951805

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde (CID 62881906) is 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)F)nn(-c2ncnc3nc[nH]c23)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde?
The InChIKey is UMVWLGUNGBATTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF2N6O/c11-7-4(1-20)5(8(12)13)18-19(7)10-6-9(15-2-14-6)16-3-17-10/h1-3,8H,(H,14,15,16,17).
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde has a molecular weight of 298.64 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(7H-purin-6-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62881906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).