1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one

C16H19BrN2O2 — CID 115805173

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(Br)cnn2C(C)C)cc1
InChIInChI=1S/C16H19BrN2O2/c1-11(2)19-16(14(17)10-18-19)15(20)9-6-12-4-7-13(21-3)8-5-12/h4-5,7-8,10-11H,6,9H2,1-3H3
InChIKeyNBRGBSVZYCRIIK-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.05
Rot. Bonds6

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 115805173) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID115805173
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(Br)cnn2C(C)C)cc1
InChIInChI=1S/C16H19BrN2O2/c1-11(2)19-16(14(17)10-18-19)15(20)9-6-12-4-7-13(21-3)8-5-12/h4-5,7-8,10-11H,6,9H2,1-3H3
InChIKeyNBRGBSVZYCRIIK-UHFFFAOYSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
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(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-ethylfuran-2-yl)methanone
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3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-phenoxypropan-1-one
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(4-bromo-1-propan-2-ylpyrazol-5-yl)-naphthalen-1-ylmethanone
CID 114639812
(4R)-1,4-bis(4-methoxyphenyl)pentan-3-one
CID 166438923
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
1-(4-bromo-3-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974360
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one (CID 115805173) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)c2c(Br)cnn2C(C)C)cc1.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is NBRGBSVZYCRIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-11(2)19-16(14(17)10-18-19)15(20)9-6-12-4-7-13(21-3)8-5-12/h4-5,7-8,10-11H,6,9H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 351.24 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 115805173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).