(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

C18H14BrN3O3 — CID 60581897

IUPAC(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Oc1cccnc1Br
InChIInChI=1S/C18H14BrN3O3/c1-11-15(12(2)22(21-11)13-7-4-3-5-8-13)16(23)18(24)25-14-9-6-10-20-17(14)19/h3-10H,1-2H3
InChIKeyXCODGFJWCZJZDK-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.43
Rot. Bonds4

About (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (PubChem CID 60581897) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
PubChem CID60581897
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Oc1cccnc1Br
InChIInChI=1S/C18H14BrN3O3/c1-11-15(12(2)22(21-11)13-7-4-3-5-8-13)16(23)18(24)25-14-9-6-10-20-17(14)19/h3-10H,1-2H3
InChIKeyXCODGFJWCZJZDK-UHFFFAOYSA-N
XLogP3.43
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 55500285
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 51260305
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 18100995
N-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18112125
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]acetamide
CID 18227715
(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
CID 71937397
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705512
3,5-dimethyl-1-phenyl-N-(2-quinolin-8-ylethyl)pyrazole-4-carboxamide
CID 36645347
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]pyridine-3-carbohydrazide
CID 46651724
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55855750
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 49356434
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (CID 60581897) is (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is XCODGFJWCZJZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-11-15(12(2)22(21-11)13-7-4-3-5-8-13)16(23)18(24)25-14-9-6-10-20-17(14)19/h3-10H,1-2H3.
What are the key properties of (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 400.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 60581897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).