5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one

C33H43BrN4O — CID 69001122

IUPAC5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(C([C@@H]2CCCc3ccccc32)(N2CCCCCC2)N2CCCCCC2)c(Br)c(=O)n1-c1ccccc1
InChIInChI=1S/C33H43BrN4O/c1-35-31(30(34)32(39)38(35)27-18-7-6-8-19-27)33(36-22-11-2-3-12-23-36,37-24-13-4-5-14-25-37)29-21-15-17-26-16-9-10-20-28(26)29/h6-10,16,18-20,29H,2-5,11-15,17,21-25H2,1H3/t29-/m1/s1
InChIKeyWFZSNENJYBJBDK-GDLZYMKVSA-N
MW591.64 g/mol
LogP6.96
Rot. Bonds5

About 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one

5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one (PubChem CID 69001122) has the molecular formula C33H43BrN4O and a molecular weight of 591.64 g/mol. Its IUPAC name is 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
PubChem CID69001122
Molecular FormulaC33H43BrN4O
Molecular Weight591.64 g/mol
Exact Mass590.26
IUPAC Name5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(C([C@@H]2CCCc3ccccc32)(N2CCCCCC2)N2CCCCCC2)c(Br)c(=O)n1-c1ccccc1
InChIInChI=1S/C33H43BrN4O/c1-35-31(30(34)32(39)38(35)27-18-7-6-8-19-27)33(36-22-11-2-3-12-23-36,37-24-13-4-5-14-25-37)29-21-15-17-26-16-9-10-20-28(26)29/h6-10,16,18-20,29H,2-5,11-15,17,21-25H2,1H3/t29-/m1/s1
InChIKeyWFZSNENJYBJBDK-GDLZYMKVSA-N
XLogP6.96
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one
CID 68676898
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CID 141000985
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
1-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-2-one
CID 64654083
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166181667
2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
CID 83051375
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CID 142140914
(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956909
1-(2-bromoethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperazine
CID 80678906
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500

Frequently Asked Questions

What is the IUPAC name of 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one (CID 69001122) is 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one is Cn1c(C([C@@H]2CCCc3ccccc32)(N2CCCCCC2)N2CCCCCC2)c(Br)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is WFZSNENJYBJBDK-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H43BrN4O/c1-35-31(30(34)32(39)38(35)27-18-7-6-8-19-27)33(36-22-11-2-3-12-23-36,37-24-13-4-5-14-25-37)29-21-15-17-26-16-9-10-20-28(26)29/h6-10,16,18-20,29H,2-5,11-15,17,21-25H2,1H3/t29-/m1/s1.
What are the key properties of 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 591.64 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 69001122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).