5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde

C16H17F3N2O — CID 174652417

IUPAC5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde
SMILESCC1(C)CC1C1=NN(c2ccccc2C(F)(F)F)C(C=O)C1
InChIInChI=1S/C16H17F3N2O/c1-15(2)8-12(15)13-7-10(9-22)21(20-13)14-6-4-3-5-11(14)16(17,18)19/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyNZIBKKUKEVDBBQ-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.89
Rot. Bonds3

About 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde

5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde (PubChem CID 174652417) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde
PubChem CID174652417
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde
SMILESCC1(C)CC1C1=NN(c2ccccc2C(F)(F)F)C(C=O)C1
InChIInChI=1S/C16H17F3N2O/c1-15(2)8-12(15)13-7-10(9-22)21(20-13)14-6-4-3-5-11(14)16(17,18)19/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyNZIBKKUKEVDBBQ-UHFFFAOYSA-N
XLogP3.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde?
The IUPAC name of 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde (CID 174652417) is 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde?
The canonical SMILES for 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde is CC1(C)CC1C1=NN(c2ccccc2C(F)(F)F)C(C=O)C1.
What is the InChIKey of 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde?
The InChIKey is NZIBKKUKEVDBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-15(2)8-12(15)13-7-10(9-22)21(20-13)14-6-4-3-5-11(14)16(17,18)19/h3-6,9-10,12H,7-8H2,1-2H3.
What are the key properties of 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde?
5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde has a molecular weight of 310.32 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylcyclopropyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carbaldehyde is sourced from PubChem (CID 174652417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).