4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline

C14H12F3N5 — CID 67477009

IUPAC4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCc1ccn(-c2ccc(N)cc2-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C14H12F3N5/c1-9-4-6-21(19-9)11-3-2-10(18)8-12(11)22-7-5-13(20-22)14(15,16)17/h2-8H,18H2,1H3
InChIKeyDTEUMWISLWJBNX-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.97
Rot. Bonds2

About 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline

4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 67477009) has the molecular formula C14H12F3N5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID67477009
Molecular FormulaC14H12F3N5
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCc1ccn(-c2ccc(N)cc2-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C14H12F3N5/c1-9-4-6-21(19-9)11-3-2-10(18)8-12(11)22-7-5-13(20-22)14(15,16)17/h2-8H,18H2,1H3
InChIKeyDTEUMWISLWJBNX-UHFFFAOYSA-N
XLogP2.97
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 67477009) is 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline is Cc1ccn(-c2ccc(N)cc2-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is DTEUMWISLWJBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5/c1-9-4-6-21(19-9)11-3-2-10(18)8-12(11)22-7-5-13(20-22)14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 307.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpyrazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 67477009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).