3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C12H11BrN2O — CID 122458035

IUPAC3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESBrc1ccc(-c2n[nH]c3c2COCC3)cc1
InChIInChI=1S/C12H11BrN2O/c13-9-3-1-8(2-4-9)12-10-7-16-6-5-11(10)14-15-12/h1-4H,5-7H2,(H,14,15)
InChIKeyCVHULAFFKBPCSX-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.91
Rot. Bonds1

About 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 122458035) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID122458035
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESBrc1ccc(-c2n[nH]c3c2COCC3)cc1
InChIInChI=1S/C12H11BrN2O/c13-9-3-1-8(2-4-9)12-10-7-16-6-5-11(10)14-15-12/h1-4H,5-7H2,(H,14,15)
InChIKeyCVHULAFFKBPCSX-UHFFFAOYSA-N
XLogP2.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-{2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}aniline
CID 137698870
4-{1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}aniline
CID 137698871
3-(3,4-Difluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 59345322
3-(3,4-Difluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-c]pyrazole
CID 59345352
3-(2,4,5-Trifluorophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 59345356
3-(4-Fluorophenyl)-1,4,5,7-tetrahydropyrano[3,4-C]pyrazole
CID 166638618
7-(3-Bromo-2-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
CID 172300617
2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]ethanol
CID 14568867
2-[3-(4-bromophenyl)-1H-pyrazol-5-yl]propan-1-ol
CID 14568870
6,6-Dimethyl-3-phenyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 23248498
3-Phenyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 121214649
3-[1-(5-Bromo-2-fluorobenzyl)pyrrolidin-3-YL]-1,4,6,7-tetrahydropyrano[4,3-C]pyrazole
CID 155880904

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 122458035) is 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is Brc1ccc(-c2n[nH]c3c2COCC3)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is CVHULAFFKBPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-9-3-1-8(2-4-9)12-10-7-16-6-5-11(10)14-15-12/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 279.14 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 122458035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).