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

C21H22F3N3O2 — CID 42528421

IUPACN-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc(-c2[nH]ncc2CN(C)Cc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H22F3N3O2/c1-27(12-14-5-4-6-16(9-14)21(22,23)24)13-15-11-25-26-20(15)18-8-7-17(28-2)10-19(18)29-3/h4-11H,12-13H2,1-3H3,(H,25,26)
InChIKeyKVPVMFSBNHIPSF-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.74
Rot. Bonds7

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

N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 42528421) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID42528421
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc(-c2[nH]ncc2CN(C)Cc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H22F3N3O2/c1-27(12-14-5-4-6-16(9-14)21(22,23)24)13-15-11-25-26-20(15)18-8-7-17(28-2)10-19(18)29-3/h4-11H,12-13H2,1-3H3,(H,25,26)
InChIKeyKVPVMFSBNHIPSF-UHFFFAOYSA-N
XLogP4.74
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine (CID 42528421) is N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine is COc1ccc(-c2[nH]ncc2CN(C)Cc2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is KVPVMFSBNHIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-27(12-14-5-4-6-16(9-14)21(22,23)24)13-15-11-25-26-20(15)18-8-7-17(28-2)10-19(18)29-3/h4-11H,12-13H2,1-3H3,(H,25,26).
What are the key properties of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine?
N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 405.42 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 42528421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).