3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole

C14H14BrFN2 — CID 175892955

IUPAC3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole
SMILES[2H]CC1(C[2H])Cc2c(Br)c(-c3ccc(F)cc3)nn2C1
InChIInChI=1S/C14H14BrFN2/c1-14(2)7-11-12(15)13(17-18(11)8-14)9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3/i1D,2D
InChIKeyPCOMABGYJSPJKW-QDNHWIQGSA-N
MW311.19 g/mol
LogP4.03
Rot. Bonds3

About 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole

3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole (PubChem CID 175892955) has the molecular formula C14H14BrFN2 and a molecular weight of 311.19 g/mol. Its IUPAC name is 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole.

Molecular Properties

Compound Name3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole
PubChem CID175892955
Molecular FormulaC14H14BrFN2
Molecular Weight311.19 g/mol
Exact Mass310.04
IUPAC Name3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole
SMILES[2H]CC1(C[2H])Cc2c(Br)c(-c3ccc(F)cc3)nn2C1
InChIInChI=1S/C14H14BrFN2/c1-14(2)7-11-12(15)13(17-18(11)8-14)9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3/i1D,2D
InChIKeyPCOMABGYJSPJKW-QDNHWIQGSA-N
XLogP4.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169305930
4-[2-(4-fluorophenyl)-5,5-bis(trideuteriomethyl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-1H-pyrazolo[3,4-b]pyridine
CID 162760469
2-(4-fluorophenyl)-5,5-bis(trideuteriomethyl)-4,6-dihydropyrrolo[2,1-e]pyrazole
CID 175947440
4-[2-(4-fluorophenyl)-5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-1H-pyrazolo[3,4-b]pyridine
CID 162760320
(7R)-3-bromo-2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 175714245
8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene
CID 162760577
3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760429
4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine
CID 90240870
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
CID 17025619
3-bromo-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 83904556
3-bromo-2-(2,5-difluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 134364431
1-[5-bromo-4-(4-fluorophenyl)imidazol-1-yl]cyclopropane-1-carbonitrile
CID 122510479

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole?
The IUPAC name of 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole (CID 175892955) is 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole.
What is the SMILES notation for 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole?
The canonical SMILES for 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole is [2H]CC1(C[2H])Cc2c(Br)c(-c3ccc(F)cc3)nn2C1.
What is the InChIKey of 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole?
The InChIKey is PCOMABGYJSPJKW-QDNHWIQGSA-N. The full InChI is InChI=1S/C14H14BrFN2/c1-14(2)7-11-12(15)13(17-18(11)8-14)9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3/i1D,2D.
What are the key properties of 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole?
3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole has a molecular weight of 311.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole is sourced from PubChem (CID 175892955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).