4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole

C9H13F3N2O — CID 168907610

IUPAC4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOCCCc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O/c1-15-4-2-3-8-5-13-14(6-8)7-9(10,11)12/h5-6H,2-4,7H2,1H3
InChIKeyNSGMRLLUQNTQQH-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.02
Rot. Bonds5

About 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole

4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 168907610) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID168907610
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOCCCc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2O/c1-15-4-2-3-8-5-13-14(6-8)7-9(10,11)12/h5-6H,2-4,7H2,1H3
InChIKeyNSGMRLLUQNTQQH-UHFFFAOYSA-N
XLogP2.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 168907610) is 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole is COCCCc1cnn(CC(F)(F)F)c1.
What is the InChIKey of 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is NSGMRLLUQNTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-15-4-2-3-8-5-13-14(6-8)7-9(10,11)12/h5-6H,2-4,7H2,1H3.
What are the key properties of 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole?
4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 168907610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).