(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone

C13H14BrN3O — CID 114639597

IUPAC(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone
SMILESCCCn1ncc(Br)c1C(=O)c1ncccc1C
InChIInChI=1S/C13H14BrN3O/c1-3-7-17-12(10(14)8-16-17)13(18)11-9(2)5-4-6-15-11/h4-6,8H,3,7H2,1-2H3
InChIKeyXBRXBYZQEAUZCA-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.99
Rot. Bonds4

About (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone

(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone (PubChem CID 114639597) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone
PubChem CID114639597
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone
SMILESCCCn1ncc(Br)c1C(=O)c1ncccc1C
InChIInChI=1S/C13H14BrN3O/c1-3-7-17-12(10(14)8-16-17)13(18)11-9(2)5-4-6-15-11/h4-6,8H,3,7H2,1-2H3
InChIKeyXBRXBYZQEAUZCA-UHFFFAOYSA-N
XLogP2.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 114639608
(4-bromo-1-propylpyrazol-5-yl)-(2,6-dimethylphenyl)methanone
CID 114026886
(4-bromo-1-propylpyrazol-5-yl)-pyrimidin-4-ylmethanone
CID 114640203
(4-bromo-1-propylpyrazol-5-yl)-(2-chlorophenyl)methanone
CID 114639691
(4-bromo-1-propylpyrazol-5-yl)-(5-methylpyrazin-2-yl)methanone
CID 105130493
(4-bromo-1-propylpyrazol-5-yl)-(5-fluoro-2-methylphenyl)methanone
CID 114639719
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
(4-bromo-1-propylpyrazol-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802906
(4-bromo-1-ethylpyrazol-5-yl)-isoquinolin-1-ylmethanone
CID 114640184
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
(4-bromo-1-propylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641947
(4-bromo-1-propylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130506

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone (CID 114639597) is (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone is CCCn1ncc(Br)c1C(=O)c1ncccc1C.
What is the InChIKey of (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone?
The InChIKey is XBRXBYZQEAUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-7-17-12(10(14)8-16-17)13(18)11-9(2)5-4-6-15-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone?
(4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone has a molecular weight of 308.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propylpyrazol-5-yl)-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 114639597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).