(5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate

C13H14BrN3O2 — CID 75371193

IUPAC(5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)n1ccc(C(=O)OCc2cncc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O2/c1-9(2)17-4-3-12(16-17)13(18)19-8-10-5-11(14)7-15-6-10/h3-7,9H,8H2,1-2H3
InChIKeyVNLMNHLWXNFKMO-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.98
Rot. Bonds4

About (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate

(5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate (PubChem CID 75371193) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate
PubChem CID75371193
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)n1ccc(C(=O)OCc2cncc(Br)c2)n1
InChIInChI=1S/C13H14BrN3O2/c1-9(2)17-4-3-12(16-17)13(18)19-8-10-5-11(14)7-15-6-10/h3-7,9H,8H2,1-2H3
InChIKeyVNLMNHLWXNFKMO-UHFFFAOYSA-N
XLogP2.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 104808454
(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
CID 104808534
2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 146407940
(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
CID 104808390
(5-bromo-3-pyridinyl)methyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75519729
3-bromo-5-(3-methylbutan-2-yloxymethyl)pyridine
CID 104809934
ethyl 1-(1-cyanoethyl)pyrazole-3-carboxylate
CID 151969394
(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
CID 64772466
(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine
CID 113454075
ethyl (2S)-2-[methyl-(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoate
CID 96539757
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
CID 64772306

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate (CID 75371193) is (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate is CC(C)n1ccc(C(=O)OCc2cncc(Br)c2)n1.
What is the InChIKey of (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is VNLMNHLWXNFKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(2)17-4-3-12(16-17)13(18)19-8-10-5-11(14)7-15-6-10/h3-7,9H,8H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate?
(5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 324.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methyl 1-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 75371193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).