3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline

C17H13ClF3N3O — CID 10021905

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline
SMILESCn1ncc(Cl)c1-c1cccc(Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H13ClF3N3O/c1-24-16(15(18)10-22-24)11-3-2-4-13(9-11)23-12-5-7-14(8-6-12)25-17(19,20)21/h2-10,23H,1H3
InChIKeyPKJIWIGSRLWDOG-UHFFFAOYSA-N
MW367.76 g/mol
LogP5.38
Rot. Bonds4

About 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline

3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 10021905) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID10021905
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline
SMILESCn1ncc(Cl)c1-c1cccc(Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H13ClF3N3O/c1-24-16(15(18)10-22-24)11-3-2-4-13(9-11)23-12-5-7-14(8-6-12)25-17(19,20)21/h2-10,23H,1H3
InChIKeyPKJIWIGSRLWDOG-UHFFFAOYSA-N
XLogP5.38
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.76
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline (CID 10021905) is 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline is Cn1ncc(Cl)c1-c1cccc(Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is PKJIWIGSRLWDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/c1-24-16(15(18)10-22-24)11-3-2-4-13(9-11)23-12-5-7-14(8-6-12)25-17(19,20)21/h2-10,23H,1H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline?
3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 367.76 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 10021905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).