5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole

C16H11BrN2O2 — CID 44608289

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole
SMILESBrc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
InChIKeyRCQIIBJSUWYYFU-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.23
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole

5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole (PubChem CID 44608289) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole
PubChem CID44608289
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole
SMILESBrc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
InChIKeyRCQIIBJSUWYYFU-UHFFFAOYSA-N
XLogP4.23
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Bromo-phenyl)-6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazole
CID 44443134
Sbb027123
CID 1477766
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 117935850
5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11302666
3-(2H-1,3-Benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole
CID 46887990
6-Amino-3-(1,3-benzodioxol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2887680
3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 2823341
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline
CID 89930955
3-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-1H-indazole
CID 155410751
4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 46888032
5-(4-bromophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888077
(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]cyclohexan-1-one
CID 145949358

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole (CID 44608289) is 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole is Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole?
The InChIKey is RCQIIBJSUWYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole?
5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole has a molecular weight of 343.18 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole is sourced from PubChem (CID 44608289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).