3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide

C19H18BrN3O2 — CID 27108

IUPAC3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
SMILESCc1c(N(C)C(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18BrN3O2/c1-13-17(21(2)18(24)14-8-7-9-15(20)12-14)19(25)23(22(13)3)16-10-5-4-6-11-16/h4-12H,1-3H3
InChIKeyNZTSLTCDTOHMKQ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.52
Rot. Bonds3

About 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide

3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide (PubChem CID 27108) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
PubChem CID27108
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide
SMILESCc1c(N(C)C(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18BrN3O2/c1-13-17(21(2)18(24)14-8-7-9-15(20)12-14)19(25)23(22(13)3)16-10-5-4-6-11-16/h4-12H,1-3H3
InChIKeyNZTSLTCDTOHMKQ-UHFFFAOYSA-N
XLogP3.52
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide (CID 27108) is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide is Cc1c(N(C)C(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
The InChIKey is NZTSLTCDTOHMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-13-17(21(2)18(24)14-8-7-9-15(20)12-14)19(25)23(22(13)3)16-10-5-4-6-11-16/h4-12H,1-3H3.
What are the key properties of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide?
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide has a molecular weight of 400.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide is sourced from PubChem (CID 27108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).