2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride

C10H15ClF3N3O2 — CID 50988134

IUPAC2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride
SMILESCc1[nH]ncc1CCCNC(=O)OCC(F)(F)F.Cl
InChIInChI=1S/C10H14F3N3O2.ClH/c1-7-8(5-15-16-7)3-2-4-14-9(17)18-6-10(11,12)13;/h5H,2-4,6H2,1H3,(H,14,17)(H,15,16);1H
InChIKeyJWKAIIRHLMLHGN-UHFFFAOYSA-N
MW301.70 g/mol
LogP2.36
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride

2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride (PubChem CID 50988134) has the molecular formula C10H15ClF3N3O2 and a molecular weight of 301.70 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride
PubChem CID50988134
Molecular FormulaC10H15ClF3N3O2
Molecular Weight301.70 g/mol
Exact Mass301.08
IUPAC Name2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride
SMILESCc1[nH]ncc1CCCNC(=O)OCC(F)(F)F.Cl
InChIInChI=1S/C10H14F3N3O2.ClH/c1-7-8(5-15-16-7)3-2-4-14-9(17)18-6-10(11,12)13;/h5H,2-4,6H2,1H3,(H,14,17)(H,15,16);1H
InChIKeyJWKAIIRHLMLHGN-UHFFFAOYSA-N
XLogP2.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride 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 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride (CID 50988134) is 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride is Cc1[nH]ncc1CCCNC(=O)OCC(F)(F)F.Cl.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride?
The InChIKey is JWKAIIRHLMLHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2.ClH/c1-7-8(5-15-16-7)3-2-4-14-9(17)18-6-10(11,12)13;/h5H,2-4,6H2,1H3,(H,14,17)(H,15,16);1H.
What are the key properties of 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride?
2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride has a molecular weight of 301.70 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate;hydrochloride is sourced from PubChem (CID 50988134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).