2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C20H20BrN3O3 — CID 18837931

IUPAC2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)Oc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20BrN3O3/c1-13-18(20(26)24(23(13)3)16-7-5-4-6-8-16)22-19(25)14(2)27-17-11-9-15(21)10-12-17/h4-12,14H,1-3H3,(H,22,25)
InChIKeyIYZCNDKUSPZJBJ-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.65
Rot. Bonds5

About 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 18837931) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID18837931
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)Oc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20BrN3O3/c1-13-18(20(26)24(23(13)3)16-7-5-4-6-8-16)22-19(25)14(2)27-17-11-9-15(21)10-12-17/h4-12,14H,1-3H3,(H,22,25)
InChIKeyIYZCNDKUSPZJBJ-UHFFFAOYSA-N
XLogP3.65
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 18837931) is 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)C(C)Oc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is IYZCNDKUSPZJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-13-18(20(26)24(23(13)3)16-7-5-4-6-8-16)22-19(25)14(2)27-17-11-9-15(21)10-12-17/h4-12,14H,1-3H3,(H,22,25).
What are the key properties of 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 430.30 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 18837931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).