5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde

C10H15F2N3O2 — CID 107480691

IUPAC5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(CCO)CC(F)F)c1C=O
InChIInChI=1S/C10H15F2N3O2/c1-7-8(6-17)10(14(2)13-7)15(3-4-16)5-9(11)12/h6,9,16H,3-5H2,1-2H3
InChIKeyNDPDQZVXMUMNHC-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.60
Rot. Bonds6

About 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde

5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 107480691) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.24 g/mol. Its IUPAC name is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID107480691
Molecular FormulaC10H15F2N3O2
Molecular Weight247.24 g/mol
Exact Mass247.11
IUPAC Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(CCO)CC(F)F)c1C=O
InChIInChI=1S/C10H15F2N3O2/c1-7-8(6-17)10(14(2)13-7)15(3-4-16)5-9(11)12/h6,9,16H,3-5H2,1-2H3
InChIKeyNDPDQZVXMUMNHC-UHFFFAOYSA-N
XLogP0.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde (CID 107480691) is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(N(CCO)CC(F)F)c1C=O.
What is the InChIKey of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is NDPDQZVXMUMNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-7-8(6-17)10(14(2)13-7)15(3-4-16)5-9(11)12/h6,9,16H,3-5H2,1-2H3.
What are the key properties of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 247.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 107480691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).