N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

C8H9BrF3N3O — CID 107492411

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H9BrF3N3O/c9-2-4-15(5-8(10,11)12)7(16)6-1-3-13-14-6/h1,3H,2,4-5H2,(H,13,14)
InChIKeyQSMFFUJWCZWEDH-UHFFFAOYSA-N
MW300.08 g/mol
LogP1.81
Rot. Bonds4

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 107492411) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID107492411
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H9BrF3N3O/c9-2-4-15(5-8(10,11)12)7(16)6-1-3-13-14-6/h1,3H,2,4-5H2,(H,13,14)
InChIKeyQSMFFUJWCZWEDH-UHFFFAOYSA-N
XLogP1.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (CID 107492411) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is O=C(c1ccn[nH]1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QSMFFUJWCZWEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c9-2-4-15(5-8(10,11)12)7(16)6-1-3-13-14-6/h1,3H,2,4-5H2,(H,13,14).
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 300.08 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 107492411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).