3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine

C10H6BrClF3N3 — CID 115112019

IUPAC3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2c(F)c(F)c(Cl)c(F)c2Br)cc1N
InChIInChI=1S/C10H6BrClF3N3/c1-18-4(16)2-3(17-18)5-6(11)9(14)7(12)10(15)8(5)13/h2H,16H2,1H3
InChIKeySYDCETAKGJLSRQ-UHFFFAOYSA-N
MW340.53 g/mol
LogP3.50
Rot. Bonds1

About 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine (PubChem CID 115112019) has the molecular formula C10H6BrClF3N3 and a molecular weight of 340.53 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine
PubChem CID115112019
Molecular FormulaC10H6BrClF3N3
Molecular Weight340.53 g/mol
Exact Mass338.94
IUPAC Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2c(F)c(F)c(Cl)c(F)c2Br)cc1N
InChIInChI=1S/C10H6BrClF3N3/c1-18-4(16)2-3(17-18)5-6(11)9(14)7(12)10(15)8(5)13/h2H,16H2,1H3
InChIKeySYDCETAKGJLSRQ-UHFFFAOYSA-N
XLogP3.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazol-5-amine
CID 115112406
3-(4-chloro-2,3,5-trifluorophenyl)-1-methylpyrazol-5-amine
CID 115112010
3-(3-chloro-2,6-difluorophenyl)-1-methylpyrazol-5-amine
CID 117361022
3-(5-chloro-2,3-difluoro-6-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117436877
3-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrazol-5-amine
CID 117427225
3-(2-bromo-3,4-difluorophenyl)-1-methylpyrazol-5-amine
CID 117464618
2-(5-amino-1-methylpyrazol-3-yl)-6-chloro-3,5-dimethylphenol
CID 136942179
3-(2-bromo-3-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrazol-5-amine
CID 117499176
2-(5-amino-1-methylpyrazol-3-yl)-4-chloro-6-fluorophenol
CID 136952320
3-(5-bromo-2-fluoro-3-methylphenyl)-1-methylpyrazol-5-amine
CID 117456804
3-(3-bromo-2-fluoro-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117482991
4-(5-amino-1-methylpyrazol-3-yl)-2-bromo-3,5-dimethylphenol
CID 137003446

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine (CID 115112019) is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine is Cn1nc(-c2c(F)c(F)c(Cl)c(F)c2Br)cc1N.
What is the InChIKey of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine?
The InChIKey is SYDCETAKGJLSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF3N3/c1-18-4(16)2-3(17-18)5-6(11)9(14)7(12)10(15)8(5)13/h2H,16H2,1H3.
What are the key properties of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine?
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine has a molecular weight of 340.53 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 115112019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).