formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline

C19H18F3N3O2 — CID 142848559

IUPACformaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESC=O.C=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C17H14F3N3.2CH2O/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)14-8-6-13(21)7-9-14;2*1-2/h2-10H,21H2,1H3;2*1H2
InChIKeyPTLZSAKWJYSINU-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.08
Rot. Bonds2

About formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline

formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 142848559) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Nameformaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID142848559
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Nameformaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESC=O.C=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIInChI=1S/C17H14F3N3.2CH2O/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)14-8-6-13(21)7-9-14;2*1-2/h2-10H,21H2,1H3;2*1H2
InChIKeyPTLZSAKWJYSINU-UHFFFAOYSA-N
XLogP4.08
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 142848559) is formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline is C=O.C=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1.
What is the InChIKey of formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is PTLZSAKWJYSINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3.2CH2O/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)14-8-6-13(21)7-9-14;2*1-2/h2-10H,21H2,1H3;2*1H2.
What are the key properties of formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 377.37 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 142848559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).