N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide

C14H14F3N3O — CID 110717138

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide
SMILESCc1n[nH]c(C)c1CCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H14F3N3O/c1-7-9(8(2)20-19-7)5-6-18-14(21)10-3-4-11(15)13(17)12(10)16/h3-4H,5-6H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyUKKYUOHRTXKHDQ-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.42
Rot. Bonds4

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 110717138) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide
PubChem CID110717138
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide
SMILESCc1n[nH]c(C)c1CCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H14F3N3O/c1-7-9(8(2)20-19-7)5-6-18-14(21)10-3-4-11(15)13(17)12(10)16/h3-4H,5-6H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyUKKYUOHRTXKHDQ-UHFFFAOYSA-N
XLogP2.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717146
2-bromo-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717101
2,3,4-trifluoro-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzamide
CID 110666512
N-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110718765
5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methoxybenzamide
CID 91794027
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110742816
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-1-benzofuran-3-carboxamide
CID 126828085
2,3,4-trifluoro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086126
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 119065481
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methyl-1,3-oxazole-2-carboxamide
CID 112529920
N-[2-(4-chlorophenyl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 20950837

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide (CID 110717138) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide is Cc1n[nH]c(C)c1CCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is UKKYUOHRTXKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-7-9(8(2)20-19-7)5-6-18-14(21)10-3-4-11(15)13(17)12(10)16/h3-4H,5-6H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 297.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 110717138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).