4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine

C17H13BrF3N3 — CID 11502126

IUPAC4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine
SMILESCn1ncc(Br)c1Nc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3/c1-24-16(15(18)10-22-24)23-12-8-6-11(7-9-12)13-4-2-3-5-14(13)17(19,20)21/h2-10,23H,1H3
InChIKeyJZVUREFDRQZIOL-UHFFFAOYSA-N
MW396.21 g/mol
LogP5.61
Rot. Bonds3

About 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine

4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine (PubChem CID 11502126) has the molecular formula C17H13BrF3N3 and a molecular weight of 396.21 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine
PubChem CID11502126
Molecular FormulaC17H13BrF3N3
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine
SMILESCn1ncc(Br)c1Nc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3/c1-24-16(15(18)10-22-24)23-12-8-6-11(7-9-12)13-4-2-3-5-14(13)17(19,20)21/h2-10,23H,1H3
InChIKeyJZVUREFDRQZIOL-UHFFFAOYSA-N
XLogP5.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.21
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine?
The IUPAC name of 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine (CID 11502126) is 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine?
The canonical SMILES for 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine is Cn1ncc(Br)c1Nc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine?
The InChIKey is JZVUREFDRQZIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3/c1-24-16(15(18)10-22-24)23-12-8-6-11(7-9-12)13-4-2-3-5-14(13)17(19,20)21/h2-10,23H,1H3.
What are the key properties of 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine?
4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine has a molecular weight of 396.21 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pyrazol-5-amine is sourced from PubChem (CID 11502126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).