(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone

C16H14BrN3O — CID 114640099

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H14BrN3O/c1-10(2)20-15(12(17)9-18-20)16(21)14-8-7-11-5-3-4-6-13(11)19-14/h3-10H,1-2H3
InChIKeyVAQPDFDCJBBQAG-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.01
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone (PubChem CID 114640099) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone
PubChem CID114640099
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H14BrN3O/c1-10(2)20-15(12(17)9-18-20)16(21)14-8-7-11-5-3-4-6-13(11)19-14/h3-10H,1-2H3
InChIKeyVAQPDFDCJBBQAG-UHFFFAOYSA-N
XLogP4.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-naphthalen-1-ylmethanone
CID 114639812
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(1-methylpyrazol-4-yl)-quinolin-2-ylmethanone
CID 63222880
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 105130816
(6-bromo-2-pyridinyl)-quinolin-2-ylmethanone
CID 44606028
(3,5-dimethylphenyl)-quinolin-2-ylmethanone
CID 63222794
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-ethylfuran-2-yl)methanone
CID 115805217
(1-propylpyrazol-4-yl)-quinolin-2-ylmethanone
CID 63222879
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
(4-bromo-1-methylpyrazol-5-yl)-(3-bromoquinolin-2-yl)methanone
CID 114641900

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone (CID 114640099) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone is CC(C)n1ncc(Br)c1C(=O)c1ccc2ccccc2n1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone?
The InChIKey is VAQPDFDCJBBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10(2)20-15(12(17)9-18-20)16(21)14-8-7-11-5-3-4-6-13(11)19-14/h3-10H,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone has a molecular weight of 344.21 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone is sourced from PubChem (CID 114640099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).