5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine

C13H7Br2F2N3S — CID 80535112

IUPAC5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2cc(Br)c(Br)s2)c1-c1ccc(F)cc1F
InChIInChI=1S/C13H7Br2F2N3S/c14-7-4-9(21-12(7)15)11-10(13(18)20-19-11)6-2-1-5(16)3-8(6)17/h1-4H,(H3,18,19,20)
InChIKeyUJHGRSDIIJUQER-UHFFFAOYSA-N
MW435.09 g/mol
LogP5.19
Rot. Bonds2

About 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine

5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine (PubChem CID 80535112) has the molecular formula C13H7Br2F2N3S and a molecular weight of 435.09 g/mol. Its IUPAC name is 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine
PubChem CID80535112
Molecular FormulaC13H7Br2F2N3S
Molecular Weight435.09 g/mol
Exact Mass432.87
IUPAC Name5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2cc(Br)c(Br)s2)c1-c1ccc(F)cc1F
InChIInChI=1S/C13H7Br2F2N3S/c14-7-4-9(21-12(7)15)11-10(13(18)20-19-11)6-2-1-5(16)3-8(6)17/h1-4H,(H3,18,19,20)
InChIKeyUJHGRSDIIJUQER-UHFFFAOYSA-N
XLogP5.19
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.09
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine (CID 80535112) is 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine is Nc1n[nH]c(-c2cc(Br)c(Br)s2)c1-c1ccc(F)cc1F.
What is the InChIKey of 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine?
The InChIKey is UJHGRSDIIJUQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F2N3S/c14-7-4-9(21-12(7)15)11-10(13(18)20-19-11)6-2-1-5(16)3-8(6)17/h1-4H,(H3,18,19,20).
What are the key properties of 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine?
5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine has a molecular weight of 435.09 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dibromothiophen-2-yl)-4-(2,4-difluorophenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 80535112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).