N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide

C16H17BrN4O3 — CID 166221532

IUPACN-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1CN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C1
InChIInChI=1S/C16H17BrN4O3/c1-24-9-15(22)18-12-7-21(8-12)16(23)14-6-13(19-20-14)10-2-4-11(17)5-3-10/h2-6,12H,7-9H2,1H3,(H,18,22)(H,19,20)
InChIKeyUTZWQYJOSYMYRT-UHFFFAOYSA-N
MW393.24 g/mol
LogP1.43
Rot. Bonds5

About N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide

N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide (PubChem CID 166221532) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide
PubChem CID166221532
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC NameN-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1CN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C1
InChIInChI=1S/C16H17BrN4O3/c1-24-9-15(22)18-12-7-21(8-12)16(23)14-6-13(19-20-14)10-2-4-11(17)5-3-10/h2-6,12H,7-9H2,1H3,(H,18,22)(H,19,20)
InChIKeyUTZWQYJOSYMYRT-UHFFFAOYSA-N
XLogP1.43
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide (CID 166221532) is N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide is COCC(=O)NC1CN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide?
The InChIKey is UTZWQYJOSYMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-24-9-15(22)18-12-7-21(8-12)16(23)14-6-13(19-20-14)10-2-4-11(17)5-3-10/h2-6,12H,7-9H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide?
N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide has a molecular weight of 393.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 166221532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).