N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide

C14H13BrN4O — CID 90012662

IUPACN-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide
SMILESO=C(C1CNC1)N(c1ccc(Br)cc1)c1cccnn1
InChIInChI=1S/C14H13BrN4O/c15-11-3-5-12(6-4-11)19(13-2-1-7-17-18-13)14(20)10-8-16-9-10/h1-7,10,16H,8-9H2
InChIKeyQACPPLUKXOPJLH-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.12
Rot. Bonds3

About N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide

N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide (PubChem CID 90012662) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide
PubChem CID90012662
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC NameN-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide
SMILESO=C(C1CNC1)N(c1ccc(Br)cc1)c1cccnn1
InChIInChI=1S/C14H13BrN4O/c15-11-3-5-12(6-4-11)19(13-2-1-7-17-18-13)14(20)10-8-16-9-10/h1-7,10,16H,8-9H2
InChIKeyQACPPLUKXOPJLH-UHFFFAOYSA-N
XLogP2.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide (CID 90012662) is N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide is O=C(C1CNC1)N(c1ccc(Br)cc1)c1cccnn1.
What is the InChIKey of N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide?
The InChIKey is QACPPLUKXOPJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c15-11-3-5-12(6-4-11)19(13-2-1-7-17-18-13)14(20)10-8-16-9-10/h1-7,10,16H,8-9H2.
What are the key properties of N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide?
N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide has a molecular weight of 333.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-pyridazin-3-ylazetidine-3-carboxamide is sourced from PubChem (CID 90012662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).