3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C19H18F3N3O2 — CID 90691367

IUPAC3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1cc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc(OC)c1
InChIInChI=1S/C19H18F3N3O2/c1-26-14-7-13(8-15(9-14)27-2)25-18(12-10-23-24-11-12)16-5-3-4-6-17(16)19(20,21)22/h3-11,18,25H,1-2H3,(H,23,24)
InChIKeyIUXVNOWKLBDPNO-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.65
Rot. Bonds6

About 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 90691367) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID90691367
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1cc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc(OC)c1
InChIInChI=1S/C19H18F3N3O2/c1-26-14-7-13(8-15(9-14)27-2)25-18(12-10-23-24-11-12)16-5-3-4-6-17(16)19(20,21)22/h3-11,18,25H,1-2H3,(H,23,24)
InChIKeyIUXVNOWKLBDPNO-UHFFFAOYSA-N
XLogP4.65
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654828
1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654892
N-benzyl-N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 42196270
N-(2,4-dimethoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 22510883
3,5-dimethoxy-N-(1H-pyrazol-3-ylmethyl)aniline
CID 19626230
1-(2,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 126456909
3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721176
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
CID 68721540
3-pentan-3-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721779
4-methoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722023
3,4-dimethoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722232
3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722366

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 90691367) is 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is COc1cc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc(OC)c1.
What is the InChIKey of 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is IUXVNOWKLBDPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-26-14-7-13(8-15(9-14)27-2)25-18(12-10-23-24-11-12)16-5-3-4-6-17(16)19(20,21)22/h3-11,18,25H,1-2H3,(H,23,24).
What are the key properties of 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 377.37 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 90691367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).