(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone

C14H16BrN3O — CID 105130816

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2c(Br)cnn2C(C)C)c(C)n1
InChIInChI=1S/C14H16BrN3O/c1-8(2)18-13(12(15)7-16-18)14(19)11-6-5-9(3)17-10(11)4/h5-8H,1-4H3
InChIKeyGGCSOOSFMZUYSP-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.47
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone (PubChem CID 105130816) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone
PubChem CID105130816
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2c(Br)cnn2C(C)C)c(C)n1
InChIInChI=1S/C14H16BrN3O/c1-8(2)18-13(12(15)7-16-18)14(19)11-6-5-9(3)17-10(11)4/h5-8H,1-4H3
InChIKeyGGCSOOSFMZUYSP-UHFFFAOYSA-N
XLogP3.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 105130889
(4-bromo-1-propan-2-ylpyrazol-5-yl)-naphthalen-1-ylmethanone
CID 114639812
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967808
(4-bromo-1-propan-2-ylpyrazol-5-yl)-quinolin-2-ylmethanone
CID 114640099
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
CID 115805489
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
(2,6-dimethyl-3-pyridinyl)-(1-methylpyrazol-4-yl)methanone
CID 105082299
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 115805300
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-ethylfuran-2-yl)methanone
CID 115805217
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103407932

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone (CID 105130816) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone is Cc1ccc(C(=O)c2c(Br)cnn2C(C)C)c(C)n1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The InChIKey is GGCSOOSFMZUYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8(2)18-13(12(15)7-16-18)14(19)11-6-5-9(3)17-10(11)4/h5-8H,1-4H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone has a molecular weight of 322.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 105130816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).