N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine

C16H20F3N3O — CID 56823459

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1[nH]ncc1CNCc1ccc(OC(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O/c1-10(2)23-14-5-4-12(15(6-14)16(17,18)19)7-20-8-13-9-21-22-11(13)3/h4-6,9-10,20H,7-8H2,1-3H3,(H,21,22)
InChIKeyLSGTXLJEHGDFLA-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.81
Rot. Bonds6

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 56823459) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine
PubChem CID56823459
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1[nH]ncc1CNCc1ccc(OC(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O/c1-10(2)23-14-5-4-12(15(6-14)16(17,18)19)7-20-8-13-9-21-22-11(13)3/h4-6,9-10,20H,7-8H2,1-3H3,(H,21,22)
InChIKeyLSGTXLJEHGDFLA-UHFFFAOYSA-N
XLogP3.81
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine (CID 56823459) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine is Cc1[nH]ncc1CNCc1ccc(OC(C)C)cc1C(F)(F)F.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LSGTXLJEHGDFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-10(2)23-14-5-4-12(15(6-14)16(17,18)19)7-20-8-13-9-21-22-11(13)3/h4-6,9-10,20H,7-8H2,1-3H3,(H,21,22).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 327.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 56823459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).