3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C19H25BrN4O2 — CID 19297441

IUPAC3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(CN2CCN(C(=O)CCn3ncc(Br)c3C)CC2)c1
InChIInChI=1S/C19H25BrN4O2/c1-15-18(20)13-21-24(15)7-6-19(25)23-10-8-22(9-11-23)14-16-4-3-5-17(12-16)26-2/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyYKCXBZFCHNBFNV-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.70
Rot. Bonds6

About 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19297441) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19297441
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(CN2CCN(C(=O)CCn3ncc(Br)c3C)CC2)c1
InChIInChI=1S/C19H25BrN4O2/c1-15-18(20)13-21-24(15)7-6-19(25)23-10-8-22(9-11-23)14-16-4-3-5-17(12-16)26-2/h3-5,12-13H,6-11,14H2,1-2H3
InChIKeyYKCXBZFCHNBFNV-UHFFFAOYSA-N
XLogP2.70
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 131943539
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CID 19323314
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
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1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
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1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
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CID 75526922
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560246
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
3-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 19297441) is 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1cccc(CN2CCN(C(=O)CCn3ncc(Br)c3C)CC2)c1.
What is the InChIKey of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is YKCXBZFCHNBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-15-18(20)13-21-24(15)7-6-19(25)23-10-8-22(9-11-23)14-16-4-3-5-17(12-16)26-2/h3-5,12-13H,6-11,14H2,1-2H3.
What are the key properties of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 421.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19297441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).