[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone

C16H13BrN4O — CID 126901159

IUPAC[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CC(n2cc(Br)cn2)C1
InChIInChI=1S/C16H13BrN4O/c17-12-7-18-21(8-12)13-9-20(10-13)16(22)15-6-5-11-3-1-2-4-14(11)19-15/h1-8,13H,9-10H2
InChIKeyFONFPWZVPRQTAO-UHFFFAOYSA-N
MW357.21 g/mol
LogP2.89
Rot. Bonds2

About [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone

[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 126901159) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone
PubChem CID126901159
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC Name[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CC(n2cc(Br)cn2)C1
InChIInChI=1S/C16H13BrN4O/c17-12-7-18-21(8-12)13-9-20(10-13)16(22)15-6-5-11-3-1-2-4-14(11)19-15/h1-8,13H,9-10H2
InChIKeyFONFPWZVPRQTAO-UHFFFAOYSA-N
XLogP2.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone (CID 126901159) is [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone is O=C(c1ccc2ccccc2n1)N1CC(n2cc(Br)cn2)C1.
What is the InChIKey of [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is FONFPWZVPRQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O/c17-12-7-18-21(8-12)13-9-20(10-13)16(22)15-6-5-11-3-1-2-4-14(11)19-15/h1-8,13H,9-10H2.
What are the key properties of [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone?
[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 357.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromopyrazol-1-yl)azetidin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 126901159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).