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

C10H14F3N3O2 — CID 50988135

IUPAC2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate
SMILESCc1[nH]ncc1CCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/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)
InChIKeyXPKSQYLDLWWKFS-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.94
Rot. Bonds5

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

2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate (PubChem CID 50988135) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate
PubChem CID50988135
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate
SMILESCc1[nH]ncc1CCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C10H14F3N3O2/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)
InChIKeyXPKSQYLDLWWKFS-UHFFFAOYSA-N
XLogP1.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate (CID 50988135) is 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate is Cc1[nH]ncc1CCCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate?
The InChIKey is XPKSQYLDLWWKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/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).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate?
2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate has a molecular weight of 265.23 g/mol, XLogP of 1.94, 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 is sourced from PubChem (CID 50988135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).