4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine

C14H10BrN3O2S — CID 107962597

IUPAC4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2csc(Br)c2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H10BrN3O2S/c15-11-4-8(5-21-11)13-12(14(16)18-17-13)7-1-2-9-10(3-7)20-6-19-9/h1-5H,6H2,(H3,16,17,18)
InChIKeyQWCHCTKOIVKEPJ-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.88
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine

4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine (PubChem CID 107962597) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine
PubChem CID107962597
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2csc(Br)c2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H10BrN3O2S/c15-11-4-8(5-21-11)13-12(14(16)18-17-13)7-1-2-9-10(3-7)20-6-19-9/h1-5H,6H2,(H3,16,17,18)
InChIKeyQWCHCTKOIVKEPJ-UHFFFAOYSA-N
XLogP3.88
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-bromothiophen-3-yl)-4-(4-methylphenyl)-1H-pyrazol-3-amine
CID 107962702
4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-pyrazol-3-amine
CID 62824445
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-yl-1H-pyrazol-3-amine
CID 62502031
4-(1,3-benzodioxol-5-yl)-5-(2,2-dimethylcyclopropyl)-1H-pyrazol-3-amine
CID 107001708
4-(1,3-benzodioxol-5-yl)-5-(2-methylcyclopentyl)-1H-pyrazol-3-amine
CID 107179147
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
4-(1,3-benzodioxol-5-yl)-2-piperidin-4-yl-1,3-thiazole;hydrochloride
CID 120558243
5-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-1H-pyrazol-3-amine
CID 62198669
5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
CID 79691861
3-(1,3-benzodioxol-5-yl)-1,2-thiazol-5-amine
CID 83910432
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine (CID 107962597) is 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine is Nc1n[nH]c(-c2csc(Br)c2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine?
The InChIKey is QWCHCTKOIVKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-11-4-8(5-21-11)13-12(14(16)18-17-13)7-1-2-9-10(3-7)20-6-19-9/h1-5H,6H2,(H3,16,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine?
4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine has a molecular weight of 364.22 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-(5-bromothiophen-3-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 107962597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).