2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C19H18F3N3 — CID 91155910

IUPAC2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCc1cccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C19H18F3N3/c1-12-6-5-9-17(13(12)2)25-18(14-10-23-24-11-14)15-7-3-4-8-16(15)19(20,21)22/h3-11,18,25H,1-2H3,(H,23,24)
InChIKeyFQAHTDJJRMGRSG-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.25
Rot. Bonds4

About 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 91155910) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID91155910
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCc1cccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C19H18F3N3/c1-12-6-5-9-17(13(12)2)25-18(14-10-23-24-11-14)15-7-3-4-8-16(15)19(20,21)22/h3-11,18,25H,1-2H3,(H,23,24)
InChIKeyFQAHTDJJRMGRSG-UHFFFAOYSA-N
XLogP5.25
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 91155910) is 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is Cc1cccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is FQAHTDJJRMGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-12-6-5-9-17(13(12)2)25-18(14-10-23-24-11-14)15-7-3-4-8-16(15)19(20,21)22/h3-11,18,25H,1-2H3,(H,23,24).
What are the key properties of 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 345.37 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 91155910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).