CID 175611446

C14H11B3BrN5O — CID 175611446

IUPAC—
SMILES[B]C([B])([B])Nc1nc2nn(-c3c(C)cc(Br)cc3C)cc2c(=O)[nH]1
InChIInChI=1S/C14H11B3BrN5O/c1-6-3-8(18)4-7(2)10(6)23-5-9-11(22-23)19-13(20-12(9)24)21-14(15,16)17/h3-5H,1-2H3,(H2,19,20,21,22,24)
InChIKeyQQFMPPQLYOEQEE-UHFFFAOYSA-N
MW377.62 g/mol
LogP1.02
Rot. Bonds3

About CID 175611446

CID 175611446 (PubChem CID 175611446) has the molecular formula C14H11B3BrN5O and a molecular weight of 377.62 g/mol.

Molecular Properties

Compound NameCID 175611446
PubChem CID175611446
Molecular FormulaC14H11B3BrN5O
Molecular Weight377.62 g/mol
Exact Mass377.04
IUPAC Name—
SMILES[B]C([B])([B])Nc1nc2nn(-c3c(C)cc(Br)cc3C)cc2c(=O)[nH]1
InChIInChI=1S/C14H11B3BrN5O/c1-6-3-8(18)4-7(2)10(6)23-5-9-11(22-23)19-13(20-12(9)24)21-14(15,16)17/h3-5H,1-2H3,(H2,19,20,21,22,24)
InChIKeyQQFMPPQLYOEQEE-UHFFFAOYSA-N
XLogP1.02
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,6-dimethylphenyl)-6-(2-methylpropylamino)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 172132891
2-(4-bromo-2,6-dimethylphenyl)-6-(2,3-dihydro-1,4-oxazin-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 172133065
N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(difluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153037
US20240287079, Example 266
CID 172133106
US20240287079, Example 198
CID 172133181
US20250114361, Example 35
CID 176509244
US20250114361, Example 37
CID 176509246
N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137305007
2-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 172132895
2-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 172132929
2-(4-bromo-2,6-dimethylphenyl)-6-(2-fluoroethylamino)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 172132981
2-(4-bromo-2,6-dimethylphenyl)-6-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 172133002

Frequently Asked Questions

What is the IUPAC name of CID 175611446?
The IUPAC name of CID 175611446 (CID 175611446) is not available.
What is the SMILES notation for CID 175611446?
The canonical SMILES for CID 175611446 is [B]C([B])([B])Nc1nc2nn(-c3c(C)cc(Br)cc3C)cc2c(=O)[nH]1.
What is the InChIKey of CID 175611446?
The InChIKey is QQFMPPQLYOEQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11B3BrN5O/c1-6-3-8(18)4-7(2)10(6)23-5-9-11(22-23)19-13(20-12(9)24)21-14(15,16)17/h3-5H,1-2H3,(H2,19,20,21,22,24).
What are the key properties of CID 175611446?
CID 175611446 has a molecular weight of 377.62 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175611446 is sourced from PubChem (CID 175611446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).