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

C11H16F3N3O — CID 77092657

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
SMILESCc1n[nH]c(C)c1CCNC(=O)CCC(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)4-6-15-10(18)3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyAASXFAAZGNTNLM-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.03
Rot. Bonds5

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

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide (PubChem CID 77092657) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
PubChem CID77092657
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
SMILESCc1n[nH]c(C)c1CCNC(=O)CCC(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)4-6-15-10(18)3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyAASXFAAZGNTNLM-UHFFFAOYSA-N
XLogP2.03
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide (CID 77092657) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide is Cc1n[nH]c(C)c1CCNC(=O)CCC(F)(F)F.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide?
The InChIKey is AASXFAAZGNTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)4-6-15-10(18)3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide has a molecular weight of 263.26 g/mol, XLogP of 2.03, 5 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]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 77092657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).