(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone

C13H13BrN2O3 — CID 115814986

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)c1c(Br)cnn1C
InChIInChI=1S/C13H13BrN2O3/c1-16-12(8(14)7-15-16)13(17)11-9(18-2)5-4-6-10(11)19-3/h4-7H,1-3H3
InChIKeyIWCNSMCTQTVHGP-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.43
Rot. Bonds4

About (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone

(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone (PubChem CID 115814986) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone
PubChem CID115814986
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)c1c(Br)cnn1C
InChIInChI=1S/C13H13BrN2O3/c1-16-12(8(14)7-15-16)13(17)11-9(18-2)5-4-6-10(11)19-3/h4-7H,1-3H3
InChIKeyIWCNSMCTQTVHGP-UHFFFAOYSA-N
XLogP2.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-methoxyphenyl)ethanone
CID 114639397
(4-bromo-1-methylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641952
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-6-methoxyphenyl)methanone
CID 114641680
(4-bromo-1-methylpyrazol-5-yl)-(3-propan-2-yloxyphenyl)methanone
CID 115815063
(2-amino-5-fluorophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114642162
(4-bromo-1-methylpyrazol-5-yl)-(2-chloro-3-methylphenyl)methanone
CID 115814983
(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methanone
CID 114641496
(2,4-dibromophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 107944797
(4-bromo-1-methylpyrazol-5-yl)-pyridazin-4-ylmethanone
CID 105135299
4-(2,3-dimethoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 122558064
(2R)-2-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-2-phenylethanone
CID 104940695
4-bromo-1-methyl-N-(3-methylphenyl)pyrazole-5-carboxamide
CID 19576393

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone (CID 115814986) is (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)c1c(Br)cnn1C.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone?
The InChIKey is IWCNSMCTQTVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16-12(8(14)7-15-16)13(17)11-9(18-2)5-4-6-10(11)19-3/h4-7H,1-3H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone has a molecular weight of 325.16 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 115814986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).