5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde

C9H5ClF2N4O — CID 79822392

IUPAC5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)nn(-c2ccncn2)c1Cl
InChIInChI=1S/C9H5ClF2N4O/c10-8-5(3-17)7(9(11)12)15-16(8)6-1-2-13-4-14-6/h1-4,9H
InChIKeyCQZWTIFZJITWSX-UHFFFAOYSA-N
MW258.62 g/mol
LogP2.07
Rot. Bonds3

About 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde

5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde (PubChem CID 79822392) has the molecular formula C9H5ClF2N4O and a molecular weight of 258.62 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde
PubChem CID79822392
Molecular FormulaC9H5ClF2N4O
Molecular Weight258.62 g/mol
Exact Mass258.01
IUPAC Name5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)nn(-c2ccncn2)c1Cl
InChIInChI=1S/C9H5ClF2N4O/c10-8-5(3-17)7(9(11)12)15-16(8)6-1-2-13-4-14-6/h1-4,9H
InChIKeyCQZWTIFZJITWSX-UHFFFAOYSA-N
XLogP2.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde (CID 79822392) is 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde is O=Cc1c(C(F)F)nn(-c2ccncn2)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde?
The InChIKey is CQZWTIFZJITWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N4O/c10-8-5(3-17)7(9(11)12)15-16(8)6-1-2-13-4-14-6/h1-4,9H.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde has a molecular weight of 258.62 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-pyrimidin-4-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 79822392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).