2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide

C15H16BrN3O2 — CID 3241980

IUPAC2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide
SMILESCc1cc(C)n(C(=O)CCNC(=O)c2ccccc2Br)n1
InChIInChI=1S/C15H16BrN3O2/c1-10-9-11(2)19(18-10)14(20)7-8-17-15(21)12-5-3-4-6-13(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21)
InChIKeyDJCQAUXRJPJHKP-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.72
Rot. Bonds4

About 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide

2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide (PubChem CID 3241980) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide
PubChem CID3241980
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide
SMILESCc1cc(C)n(C(=O)CCNC(=O)c2ccccc2Br)n1
InChIInChI=1S/C15H16BrN3O2/c1-10-9-11(2)19(18-10)14(20)7-8-17-15(21)12-5-3-4-6-13(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21)
InChIKeyDJCQAUXRJPJHKP-UHFFFAOYSA-N
XLogP2.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide (CID 3241980) is 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide is Cc1cc(C)n(C(=O)CCNC(=O)c2ccccc2Br)n1.
What is the InChIKey of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide?
The InChIKey is DJCQAUXRJPJHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-10-9-11(2)19(18-10)14(20)7-8-17-15(21)12-5-3-4-6-13(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21).
What are the key properties of 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide?
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide has a molecular weight of 350.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]benzamide is sourced from PubChem (CID 3241980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).