N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine

C22H19F4N5 — CID 123576010

IUPACN-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine
SMILESCn1ccc(-c2cc(CNc3cn(C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C22H19F4N5/c1-30-9-8-19(28-30)16-10-15(18(23)11-17(16)22(24,25)26)12-27-20-13-31(2)29-21(20)14-6-4-3-5-7-14/h3-11,13,27H,12H2,1-2H3
InChIKeyXMONLXSXFREFLN-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.26
Rot. Bonds5

About N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine

N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine (PubChem CID 123576010) has the molecular formula C22H19F4N5 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine
PubChem CID123576010
Molecular FormulaC22H19F4N5
Molecular Weight429.42 g/mol
Exact Mass429.16
IUPAC NameN-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine
SMILESCn1ccc(-c2cc(CNc3cn(C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C22H19F4N5/c1-30-9-8-19(28-30)16-10-15(18(23)11-17(16)22(24,25)26)12-27-20-13-31(2)29-21(20)14-6-4-3-5-7-14/h3-11,13,27H,12H2,1-2H3
InChIKeyXMONLXSXFREFLN-UHFFFAOYSA-N
XLogP5.26
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine?
The IUPAC name of N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine (CID 123576010) is N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine.
What is the SMILES notation for N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine?
The canonical SMILES for N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine is Cn1ccc(-c2cc(CNc3cn(C)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine?
The InChIKey is XMONLXSXFREFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5/c1-30-9-8-19(28-30)16-10-15(18(23)11-17(16)22(24,25)26)12-27-20-13-31(2)29-21(20)14-6-4-3-5-7-14/h3-11,13,27H,12H2,1-2H3.
What are the key properties of N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine?
N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine has a molecular weight of 429.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-phenylpyrazol-4-amine is sourced from PubChem (CID 123576010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).