3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H23F3N2O2 — CID 146645442

IUPAC3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCCCC2c3ccccc3CC2(C)C)c1C(F)(F)F
InChIInChI=1S/C20H23F3N2O2/c1-19(2)11-13-7-4-5-8-14(13)16(19)9-6-10-27-18(26)15-12-24-25(3)17(15)20(21,22)23/h4-5,7-8,12,16H,6,9-11H2,1-3H3
InChIKeyYTFAWMGUDZCAMZ-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.74
Rot. Bonds5

About 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate

3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146645442) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146645442
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCCCC2c3ccccc3CC2(C)C)c1C(F)(F)F
InChIInChI=1S/C20H23F3N2O2/c1-19(2)11-13-7-4-5-8-14(13)16(19)9-6-10-27-18(26)15-12-24-25(3)17(15)20(21,22)23/h4-5,7-8,12,16H,6,9-11H2,1-3H3
InChIKeyYTFAWMGUDZCAMZ-UHFFFAOYSA-N
XLogP4.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146645442) is 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate is Cn1ncc(C(=O)OCCCC2c3ccccc3CC2(C)C)c1C(F)(F)F.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YTFAWMGUDZCAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-19(2)11-13-7-4-5-8-14(13)16(19)9-6-10-27-18(26)15-12-24-25(3)17(15)20(21,22)23/h4-5,7-8,12,16H,6,9-11H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146645442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).