N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline

C18H16F3N3 — CID 46888034

IUPACN,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)cc1
InChIInChI=1S/C18H16F3N3/c1-24(2)15-9-5-13(6-10-15)17-11-16(22-23-17)12-3-7-14(8-4-12)18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyRKYXDCGURSSSPX-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.83
Rot. Bonds3

About N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline

N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline (PubChem CID 46888034) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline
PubChem CID46888034
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC NameN,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)cc1
InChIInChI=1S/C18H16F3N3/c1-24(2)15-9-5-13(6-10-15)17-11-16(22-23-17)12-3-7-14(8-4-12)18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyRKYXDCGURSSSPX-UHFFFAOYSA-N
XLogP4.83
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline (CID 46888034) is N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline is CN(C)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is RKYXDCGURSSSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c1-24(2)15-9-5-13(6-10-15)17-11-16(22-23-17)12-3-7-14(8-4-12)18(19,20)21/h3-11H,1-2H3,(H,22,23).
What are the key properties of N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline?
N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline has a molecular weight of 331.34 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 46888034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).