4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide

C9H12F3N3O — CID 103856494

IUPAC4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
SMILESCC(NC(=O)CCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O/c1-6(7-4-13-14-5-7)15-8(16)2-3-9(10,11)12/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyOZHPUPRNTWNINY-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.93
Rot. Bonds4

About 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide

4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide (PubChem CID 103856494) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
PubChem CID103856494
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
SMILESCC(NC(=O)CCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O/c1-6(7-4-13-14-5-7)15-8(16)2-3-9(10,11)12/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyOZHPUPRNTWNINY-UHFFFAOYSA-N
XLogP1.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N'-[2-(1H-pyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)urea
CID 119073298
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 121535442
N-(3,3-difluorocyclobutyl)-1H-pyrazole-4-carboxamide
CID 126776789
(2R)-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 164642527
N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide
CID 127006745
N-propyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 47801873
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 54896806
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227640
3,3,3-trifluoro-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 60967568
2,2,2-trifluoro-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 61004307
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 61021666
N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710055

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide (CID 103856494) is 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide is CC(NC(=O)CCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide?
The InChIKey is OZHPUPRNTWNINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(7-4-13-14-5-7)15-8(16)2-3-9(10,11)12/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide?
4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide has a molecular weight of 235.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 103856494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).