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

C20H21F3N4 — CID 91365664

IUPAC2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCN(C)Cc1ccccc1NC(c1cn[nH]c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H21F3N4/c1-27(2)13-14-7-3-6-10-18(14)26-19(15-11-24-25-12-15)16-8-4-5-9-17(16)20(21,22)23/h3-12,19,26H,13H2,1-2H3,(H,24,25)
InChIKeyMATHLAFEOROVTI-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.69
Rot. Bonds6

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

2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 91365664) has the molecular formula C20H21F3N4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID91365664
Molecular FormulaC20H21F3N4
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCN(C)Cc1ccccc1NC(c1cn[nH]c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H21F3N4/c1-27(2)13-14-7-3-6-10-18(14)26-19(15-11-24-25-12-15)16-8-4-5-9-17(16)20(21,22)23/h3-12,19,26H,13H2,1-2H3,(H,24,25)
InChIKeyMATHLAFEOROVTI-UHFFFAOYSA-N
XLogP4.69
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 91365664) is 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is CN(C)Cc1ccccc1NC(c1cn[nH]c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is MATHLAFEOROVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4/c1-27(2)13-14-7-3-6-10-18(14)26-19(15-11-24-25-12-15)16-8-4-5-9-17(16)20(21,22)23/h3-12,19,26H,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 374.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 91365664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).