2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid

C16H16F3N3O3 — CID 119231077

IUPAC2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
SMILESCC(CC(=O)Nc1ccn(CC(=O)O)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-10(11-4-2-3-5-12(11)16(17,18)19)8-14(23)20-13-6-7-22(21-13)9-15(24)25/h2-7,10H,8-9H2,1H3,(H,24,25)(H,20,21,23)
InChIKeyQIAYABWRXCJKJW-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.12
Rot. Bonds6

About 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid

2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 119231077) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
PubChem CID119231077
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
SMILESCC(CC(=O)Nc1ccn(CC(=O)O)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-10(11-4-2-3-5-12(11)16(17,18)19)8-14(23)20-13-6-7-22(21-13)9-15(24)25/h2-7,10H,8-9H2,1H3,(H,24,25)(H,20,21,23)
InChIKeyQIAYABWRXCJKJW-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]pyrazol-1-yl]acetic acid
CID 120524685
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848
2-[2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]ethylsulfanyl]acetic acid
CID 119242380
2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
CID 119237428
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 68643513
N-(3-aminopropyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119408524
2-[3-[3-(4-methylphenyl)pentanoylamino]pyrazol-1-yl]acetic acid
CID 119231284
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]pyrazol-1-yl]acetate
CID 119950382
N-[3-(aminomethyl)pentan-3-yl]-3-[2-(trifluoromethyl)phenyl]butanamide
CID 119571655

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid (CID 119231077) is 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid is CC(CC(=O)Nc1ccn(CC(=O)O)n1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is QIAYABWRXCJKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-10(11-4-2-3-5-12(11)16(17,18)19)8-14(23)20-13-6-7-22(21-13)9-15(24)25/h2-7,10H,8-9H2,1H3,(H,24,25)(H,20,21,23).
What are the key properties of 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid?
2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 355.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).